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CAS 1000415-75-7 1,1-Dimethylethyltrans-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1000415-75-7

1,1-Dimethylethyltrans-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

  • Product code: SSC-000192
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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: 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 1000415-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1000415-75-7 / (3R,4S)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel- | 1-[(tert-Butyl)oxycarbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid | C17H22NO5-

Standard CAS: 1000415-75-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000415-75-7
Multi CAS
Yes
Molecular Formula
C17H23NO5
Molecular Weight
321.400000
Exact Mass
321.157623
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
InChIKey
ISEHHCOIDMZBSU-UONOGXRCSA-N
Synonyms
1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel- 1-[(tert-Butyl)oxycarbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid C17H22NO5- (3R,4S)-1-tert-butoxycarbonyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.67
TPSA
76.07

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
2.1
Consensus LogP
2.42
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.74

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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