(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H28N2O3 — CID 122016198

IUPAC(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H28N2O3/c1-12(2)6-4-7-13(3)18-16(22)19-10-14-8-5-9-17(14,11-19)15(20)21/h6,13-14H,4-5,7-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,17+/m0/s1
InChIKeyULGRUKIKBIHBKM-XLGXCUCASA-N
MW308.42 g/mol
LogP3.02
Rot. Bonds5

About (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122016198) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122016198
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H28N2O3/c1-12(2)6-4-7-13(3)18-16(22)19-10-14-8-5-9-17(14,11-19)15(20)21/h6,13-14H,4-5,7-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,17+/m0/s1
InChIKeyULGRUKIKBIHBKM-XLGXCUCASA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009131
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042
(3aS,6aR)-2-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(3aS,6aR)-2-[[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010355
(3aS,6aR)-2-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122004711
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
(3aS,6aR)-2-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122016198) is (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)=CCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ULGRUKIKBIHBKM-XLGXCUCASA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)6-4-7-13(3)18-16(22)19-10-14-8-5-9-17(14,11-19)15(20)21/h6,13-14H,4-5,7-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122016198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).