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CAS 1817633-15-0 TRANS-TERT-BUTYL 3-(HYDROXYMETHYL)-4-(TRIFLUOROMETHYL)PYRROLIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1817633-15-0

TRANS-TERT-BUTYL 3-(HYDROXYMETHYL)-4-(TRIFLUOROMETHYL)PYRROLIDINE-1-CARBOXYLATE

  • Product code: SSC-082572
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1817633-15-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1817633-15-0 / tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate

Standard CAS: 1817633-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1817633-15-0
Multi CAS
No
Molecular Formula
C11H18F3NO3
Molecular Weight
269.260000
Exact Mass
269.123878
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(F)(F)F)CO
InChI
InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-4-7(6-16)8(5-15)11(12,13)14/h7-8,16H,4-6H2,1-3H3
InChIKey
GXFXYRPLLNFRNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.93
TPSA
49.77

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.93

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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