(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C15H20N2O3S — CID 124803374

IUPAC(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCN1C[C@H]2CN(C(=O)c3ccsc3)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-16-7-12-8-17(13(18)11-3-6-21-9-11)5-2-4-15(12,10-16)14(19)20/h3,6,9,12H,2,4-5,7-8,10H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyGHCXTLZMOSSDEH-SWLSCSKDSA-N
MW308.40 g/mol
LogP1.62
Rot. Bonds2

About (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 124803374) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID124803374
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCN1C[C@H]2CN(C(=O)c3ccsc3)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-16-7-12-8-17(13(18)11-3-6-21-9-11)5-2-4-15(12,10-16)14(19)20/h3,6,9,12H,2,4-5,7-8,10H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyGHCXTLZMOSSDEH-SWLSCSKDSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

(3aS,8aS)-2-(2-methoxyethyl)-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124790409
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154915629
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone
CID 97360339
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
2-methyl-2-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 83198257
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
2-methyl-9-(thiophene-3-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131680090
(5S)-9-(thiophene-3-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 129395464
(3aS,8aS)-2-acetyl-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124801011

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 124803374) is (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is CN1C[C@H]2CN(C(=O)c3ccsc3)CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is GHCXTLZMOSSDEH-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16-7-12-8-17(13(18)11-3-6-21-9-11)5-2-4-15(12,10-16)14(19)20/h3,6,9,12H,2,4-5,7-8,10H2,1H3,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 124803374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).