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

C16H24N2O2S — CID 97459671

IUPAC(3aR,8aR)-2-methyl-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(C)C[C@@H]3C2)s1
InChIInChI=1S/C16H24N2O2S/c1-12-4-5-14(21-12)10-18-7-3-6-16(15(19)20)11-17(2)8-13(16)9-18/h4-5,13H,3,6-11H2,1-2H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyNPPCFEJDULAHJG-CJNGLKHVSA-N
MW308.45 g/mol
LogP2.28
Rot. Bonds3

About (3aR,8aR)-2-methyl-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-methyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459671) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3aR,8aR)-2-methyl-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-methyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459671
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3aR,8aR)-2-methyl-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(C)C[C@@H]3C2)s1
InChIInChI=1S/C16H24N2O2S/c1-12-4-5-14(21-12)10-18-7-3-6-16(15(19)20)11-17(2)8-13(16)9-18/h4-5,13H,3,6-11H2,1-2H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyNPPCFEJDULAHJG-CJNGLKHVSA-N
XLogP2.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-2-methyl-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-methyl-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-methyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459671) is (3aR,8aR)-2-methyl-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-methyl-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-methyl-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(C)C[C@@H]3C2)s1.
What is the InChIKey of (3aR,8aR)-2-methyl-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 NPPCFEJDULAHJG-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-4-5-14(21-12)10-18-7-3-6-16(15(19)20)11-17(2)8-13(16)9-18/h4-5,13H,3,6-11H2,1-2H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of (3aR,8aR)-2-methyl-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-methyl-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 308.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-methyl-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 97459671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).