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

C19H28N2O2S — CID 97459716

IUPAC(3aR,8aR)-2-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1ccc(CN2CCC[C@]3(C(=O)O)CN(CC4CC4)C[C@@H]3C2)s1
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-8-2-7-19(18(22)23)13-21(9-15-4-5-15)11-16(19)10-20/h3,6,15-16H,2,4-5,7-13H2,1H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyKDUWDCMKHCPTQR-LPHOPBHVSA-N
MW348.51 g/mol
LogP3.07
Rot. Bonds5

About (3aR,8aR)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459716) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (3aR,8aR)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459716
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(3aR,8aR)-2-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCc1ccc(CN2CCC[C@]3(C(=O)O)CN(CC4CC4)C[C@@H]3C2)s1
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-8-2-7-19(18(22)23)13-21(9-15-4-5-15)11-16(19)10-20/h3,6,15-16H,2,4-5,7-13H2,1H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyKDUWDCMKHCPTQR-LPHOPBHVSA-N
XLogP3.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459716) is (3aR,8aR)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is Cc1ccc(CN2CCC[C@]3(C(=O)O)CN(CC4CC4)C[C@@H]3C2)s1.
What is the InChIKey of (3aR,8aR)-2-(cyclopropylmethyl)-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 KDUWDCMKHCPTQR-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-8-2-7-19(18(22)23)13-21(9-15-4-5-15)11-16(19)10-20/h3,6,15-16H,2,4-5,7-13H2,1H3,(H,22,23)/t16-,19-/m0/s1.
What are the key properties of (3aR,8aR)-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 348.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(cyclopropylmethyl)-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 97459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).