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CAS 251326-99-5 (1R-4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-Cyclopentene-1-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 251326-99-5

(1R-4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-Cyclopentene-1-carboxylic acid methyl ester

  • Product code: SSC-120728
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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 251326-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

251326-99-5 / methyl (1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

Standard CAS: 251326-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251326-99-5
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@H](C=C1)C(=O)OC
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5-6,8-9H,7H2,1-4H3,(H,13,15)/t8-,9+/m0/s1
InChIKey
HKLDTKMTZPXEAZ-DTWKUNHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.42
TPSA
64.63

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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