4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H20N2O3 — CID 115165548

IUPAC4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20N2O3/c1-16(9-12-3-2-8-15-12)13(17)10-4-6-11(7-5-10)14(18)19/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,18,19)
InChIKeyIKCOLSBLPKNOOM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.86
Rot. Bonds4

About 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 115165548) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID115165548
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20N2O3/c1-16(9-12-3-2-8-15-12)13(17)10-4-6-11(7-5-10)14(18)19/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,18,19)
InChIKeyIKCOLSBLPKNOOM-UHFFFAOYSA-N
XLogP1.86
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dimethyl-6-[(pyridin-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2826209
3-[(Pyridin-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 654023
2-{[(2-Pyridinylmethyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2932012
3-(1H-pyrrol-2-yl)propanoic Acid
CID 11286501
ethyl 4-({[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]amino}methyl)cyclohexanecarboxylate
CID 20965047
(5S,8S,11S)-11-benzyl-8,9-dimethyl-5-(2-methylpropyl)-3,6,9,12,15-pentazabicyclo[12.2.1]heptadeca-1(16),14(17)-diene-4,7,10-trione
CID 177648020
(5S,11S)-11-benzyl-9-methyl-5-(2-methylpropyl)-3,6,9,12,15-pentazabicyclo[12.2.1]heptadeca-1(16),14(17)-diene-4,7,10-trione
CID 177648627
2-(1H-pyrrol-2-yl)butanoic Acid
CID 11275122
2-(1H-pyrrol-2-yl)propanoic acid
CID 13220937
Carboxyheptylpyrrole
CID 21080045
3-(1H-pyrrol-2-yl)butanoic acid
CID 57209736
5-(2-Pyrrolyl)pentanoic Acid
CID 57304106

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 115165548) is 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1ccc[nH]1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IKCOLSBLPKNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(9-12-3-2-8-15-12)13(17)10-4-6-11(7-5-10)14(18)19/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115165548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).