1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C19H28N2O3 — CID 119256719

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C19H28N2O3/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)20-10-9-19(3,12-20)18(23)24/h11,15H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyMTMBGAQWQBFUED-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.55
Rot. Bonds3

About 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256719) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256719
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C19H28N2O3/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)20-10-9-19(3,12-20)18(23)24/h11,15H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyMTMBGAQWQBFUED-UHFFFAOYSA-N
XLogP3.55
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119256719) is 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(C)(C(=O)O)C2)c(C)n1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MTMBGAQWQBFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)20-10-9-19(3,12-20)18(23)24/h11,15H,4-10,12H2,1-3H3,(H,23,24).
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).