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CAS 497103-78-3 (2R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 497103-78-3

(2R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

  • Product code: SSC-155989
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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
  • 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 497103-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

497103-78-3 / (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Standard CAS: 497103-78-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
497103-78-3
Multi CAS
Yes
Molecular Formula
C11F3H16NO4
Molecular Weight
283.240000
Exact Mass
283.103142
InChI
InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m1/s1
InChIKey
OHIYKPXMNWXZQH-RNFRBKRXSA-N

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
58.53
TPSA
66.84

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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