(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C17H26N2O3S — CID 97459692

IUPAC(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O3S/c1-22-7-6-19-11-15-10-18(9-14-3-8-23-12-14)5-2-4-17(15,13-19)16(20)21/h3,8,12,15H,2,4-7,9-11,13H2,1H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyRQPIRBNLSNXXSO-RDJZCZTQSA-N
MW338.47 g/mol
LogP1.99
Rot. Bonds6

About (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459692) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459692
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O3S/c1-22-7-6-19-11-15-10-18(9-14-3-8-23-12-14)5-2-4-17(15,13-19)16(20)21/h3,8,12,15H,2,4-7,9-11,13H2,1H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyRQPIRBNLSNXXSO-RDJZCZTQSA-N
XLogP1.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459692) is (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is COCCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is RQPIRBNLSNXXSO-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-22-7-6-19-11-15-10-18(9-14-3-8-23-12-14)5-2-4-17(15,13-19)16(20)21/h3,8,12,15H,2,4-7,9-11,13H2,1H3,(H,20,21)/t15-,17-/m0/s1.
What are the key properties of (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).