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CAS 1114985-14-6 (3aS,6aS)-5-Ethoxycarbonyl-1H-hexahydropyrrolo[3,4-b]pyrrole molecular structure lightbox
CAS RN: 1114985-14-6

(3aS,6aS)-5-Ethoxycarbonyl-1H-hexahydropyrrolo[3,4-b]pyrrole

  • Product code: SSC-012196
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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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • 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 1114985-14-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry
10g >95% 5 In Stock Shenzhen Inquiry
25g >95% 2 In Stock Beijing Inquiry

1114985-14-6 / ethyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate

ETHYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE | ethyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate | 5-ETHOXYCARBONYL-1H-HEXAHYDROPYRROLO[3,4-B]PYRROLE

Standard CAS: 1114985-14-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1114985-14-6
Multi CAS
Yes
Molecular Formula
C9H16N2O2
Molecular Weight
184.240000
Exact Mass
184.121178
SMILES
CCOC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChI
InChI=1S/C9H16N2O2/c1-2-13-9(12)11-5-7-3-4-10-8(7)6-11/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKey
SULDDMOQJXWUNO-JGVFFNPUSA-N
Synonyms
ETHYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE ethyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate 5-ETHOXYCARBONYL-1H-HEXAHYDROPYRROLO[3,4-B]PYRROLE Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-, ethyl ester Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-, ethyl ester, (3aR,6aR)-rel-

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.49
TPSA
41.57

LogP / Solubility

WLOGP
0.44
MLOGP
0.38
XLogP3
0.3
Consensus LogP
0.37
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.53

Drug-likeness / Medicinal Chemistry

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

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