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

C16H26N2O3 — CID 122009131

IUPAC(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC=CCCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H26N2O3/c1-3-4-5-7-12(2)17-15(21)18-10-13-8-6-9-16(13,11-18)14(19)20/h3,12-13H,1,4-11H2,2H3,(H,17,21)(H,19,20)/t12?,13-,16+/m0/s1
InChIKeyHQASQNVGCFCWLD-XBUJOUKBSA-N
MW294.39 g/mol
LogP2.63
Rot. Bonds6

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

(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122009131) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122009131
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC=CCCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H26N2O3/c1-3-4-5-7-12(2)17-15(21)18-10-13-8-6-9-16(13,11-18)14(19)20/h3,12-13H,1,4-11H2,2H3,(H,17,21)(H,19,20)/t12?,13-,16+/m0/s1
InChIKeyHQASQNVGCFCWLD-XBUJOUKBSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016198
(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-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(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-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042
(3aS,6aR)-2-pent-4-enylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070895
(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-[2-[butyl(methyl)amino]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001914
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122009131) is (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is C=CCCCC(C)NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HQASQNVGCFCWLD-XBUJOUKBSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-4-5-7-12(2)17-15(21)18-10-13-8-6-9-16(13,11-18)14(19)20/h3,12-13H,1,4-11H2,2H3,(H,17,21)(H,19,20)/t12?,13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(hept-6-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122009131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).