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

C18H28N2O3S — CID 97459697

IUPAC(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O3S/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19/h4-5,15H,3,6-13H2,1-2H3,(H,21,22)/t15-,18-/m0/s1
InChIKeyZSLVGSUNZDOVST-YJBOKZPZSA-N
MW352.50 g/mol
LogP2.30
Rot. Bonds6

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

(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459697) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459697
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O3S/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19/h4-5,15H,3,6-13H2,1-2H3,(H,21,22)/t15-,18-/m0/s1
InChIKeyZSLVGSUNZDOVST-YJBOKZPZSA-N
XLogP2.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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 (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459697) is (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is COCCN1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is ZSLVGSUNZDOVST-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19/h4-5,15H,3,6-13H2,1-2H3,(H,21,22)/t15-,18-/m0/s1.
What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 352.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97459697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).