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CAS 1212064-03-3 Trans (+/-) [4-(Trifluoromethyl)Pyrrolidine]-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester molecular structure lightbox
CAS RN: 1212064-03-3

Trans (+/-) [4-(Trifluoromethyl)Pyrrolidine]-1,3-Dicarboxylic Acid 1-Tert-Butyl Ester

  • Product code: SSC-022951
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1212064-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

1212064-03-3 / (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-Boc-4-trifluoromethylpyrrolidine-3-carboxylic acid | 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic Acid | 1-(tert-Butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Standard CAS: 1212064-03-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212064-03-3
Multi CAS
Yes
Molecular Formula
C11H16F3NO4
Molecular Weight
283.240000
Exact Mass
283.103142
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m1/s1
InChIKey
DIFRWCMZFYQBQP-RNFRBKRXSA-N
Synonyms
1-Boc-4-trifluoromethylpyrrolidine-3-carboxylic acid 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic Acid 1-(tert-Butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid 4-Trifluoromethyl-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.48
TPSA
66.84

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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