4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H18N2O3 — CID 115165543

IUPAC4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C13H18N2O3/c1-15(11-6-7-14-8-11)12(16)9-2-4-10(5-3-9)13(17)18/h6-10,14H,2-5H2,1H3,(H,17,18)
InChIKeyLDFOBFNEJCQXBV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.87
Rot. Bonds3

About 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 115165543) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID115165543
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C13H18N2O3/c1-15(11-6-7-14-8-11)12(16)9-2-4-10(5-3-9)13(17)18/h6-10,14H,2-5H2,1H3,(H,17,18)
InChIKeyLDFOBFNEJCQXBV-UHFFFAOYSA-N
XLogP1.87
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexyl]acetic acid
CID 115150963
4-(2-aminoethyl)-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
CID 115151099
4-[methyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237916
N-methyl-N-(1H-pyrrol-3-yl)piperidine-3-carboxamide
CID 115159892
4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
CID 115151282
4-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107737513
4-(1H-pyrrol-3-yl)cyclohexane-1-carboxylic acid
CID 116962969
2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
CID 117042576
4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674140
4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674248
N-(4-tert-butylphenyl)-N-methylcyclopropanecarboxamide
CID 69029843
N-(4-fluorophenyl)-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 115150778

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 115165543) is 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCC(C(=O)O)CC1)c1cc[nH]c1.
What is the InChIKey of 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LDFOBFNEJCQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(11-6-7-14-8-11)12(16)9-2-4-10(5-3-9)13(17)18/h6-10,14H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115165543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).