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CAS 1002732-10-6 (3S,4R)-1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1002732-10-6

(3S,4R)-1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 250mg Out of stock 15 business days Inquiry
  • Product code: LINS929485
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1002732-10-6 / (3S,4R)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid | (3S,4R)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid | BOC-(+/-)-TRANS-4-(4-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID

Standard CAS: 1002732-10-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1002732-10-6
Multi CAS
Yes
Molecular Formula
C16H20FNO4
Molecular Weight
309.330000
Exact Mass
309.137636
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKey
VRCJPGMBINFMCH-QWHCGFSZSA-N
Synonyms
(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (3S,4R)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid BOC-(+/-)-TRANS-4-(4-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID (+/-)-trans-1-Boc-4-(4-fluoro-phenyl)-pyrrolidine-3-carboxylic acid Trans-1-Boc-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.07
TPSA
66.84

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.3
Consensus LogP
2.56
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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