(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H28N2O3 — CID 122017111

IUPAC(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1=CCCC1
InChIInChI=1S/C18H28N2O3/c1-17(2,13-6-3-4-7-13)11-19-16(23)20-10-14-8-5-9-18(14,12-20)15(21)22/h6,14H,3-5,7-12H2,1-2H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1
InChIKeyKSLYNZPDTCOQKN-KBXCAEBGSA-N
MW320.43 g/mol
LogP3.02
Rot. Bonds4

About (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122017111) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122017111
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1=CCCC1
InChIInChI=1S/C18H28N2O3/c1-17(2,13-6-3-4-7-13)11-19-16(23)20-10-14-8-5-9-18(14,12-20)15(21)22/h6,14H,3-5,7-12H2,1-2H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1
InChIKeyKSLYNZPDTCOQKN-KBXCAEBGSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
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-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(2-cyclopropyl-2-methoxypropyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014959
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
N-[2-(cyclohexen-1-yl)-2-methylpropyl]-3-(hydroxymethyl)-3,4-dimethylpyrrolidine-1-carboxamide
CID 136553126
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[2-(2-methylbutan-2-yloxy)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122017192
(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769
(3aS,6aR)-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009171
(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122017111) is (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1=CCCC1.
What is the InChIKey of (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KSLYNZPDTCOQKN-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-17(2,13-6-3-4-7-13)11-19-16(23)20-10-14-8-5-9-18(14,12-20)15(21)22/h6,14H,3-5,7-12H2,1-2H3,(H,19,23)(H,21,22)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-(cyclopenten-1-yl)-2-methylpropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122017111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).