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CAS 136024-60-7 (2S,4R)-1-BOC-4-BENZYLOXY-PYRROLIDINE-2-DICARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 136024-60-7

(2S,4R)-1-BOC-4-BENZYLOXY-PYRROLIDINE-2-DICARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-044641
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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 136024-60-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

136024-60-7 / 1-O-tert-butyl 2-O-methyl (2S,4R)-4-phenylmethoxypyrrolidine-1,2-dicarboxylate

Standard CAS: 136024-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136024-60-7
Multi CAS
No
Molecular Formula
C18H25NO5
Molecular Weight
335.400000
Exact Mass
335.173273
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)OCC2=CC=CC=C2
InChI
InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-11-14(10-15(19)16(20)22-4)23-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15+/m1/s1
InChIKey
AXXKODYHGLJTHX-CABCVRRESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
88.38
TPSA
65.07

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-2.81

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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