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CAS 121154-36-7 Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, [2S-(2alpha,3aalpha,6aalpha)]- (9CI) molecular structure lightbox
CAS RN: 121154-36-7

Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, [2S-(2alpha,3aalpha,6aalpha)]- (9CI)

  • Product code: SSC-022728
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • 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 121154-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

121154-36-7 / (2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

(2S,3aR,6aR)-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid | (1R,3S,5R)-2-AZABICYCLO[3.3.0]OCTANE-3-CARBOXYLIC ACID | (2S,3aR,6aR)-rel-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid

Standard CAS: 121154-36-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121154-36-7
Multi CAS
Yes
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
SMILES
C1C[C@@H]2C[C@H](N[C@@H]2C1)C(=O)O
InChI
InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7+/m1/s1
InChIKey
OQHKEWIEKYQINX-QYNIQEEDSA-N
Synonyms
(2S,3aR,6aR)-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid (1R,3S,5R)-2-AZABICYCLO[3.3.0]OCTANE-3-CARBOXYLIC ACID (2S,3aR,6aR)-rel-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid (2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid Cyclopenta[b]pyrrole-2-carboxylicacid, octahydro-, (2S,3aR,6aR)-

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.31
TPSA
49.33

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
XLogP3
-1.6
Consensus LogP
-0.16
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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