1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C14H19ClN2O3 — CID 115440865

IUPAC1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2cc(Cl)c[nH]2)(C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-9-2-4-14(5-3-9,13(19)20)8-17-12(18)11-6-10(15)7-16-11/h6-7,9,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySTTKTJGCXIKZPK-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.68
Rot. Bonds4

About 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115440865) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115440865
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2cc(Cl)c[nH]2)(C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-9-2-4-14(5-3-9,13(19)20)8-17-12(18)11-6-10(15)7-16-11/h6-7,9,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySTTKTJGCXIKZPK-UHFFFAOYSA-N
XLogP2.68
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(4-chloropyridine-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440851
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-pyrrole-2-carboxamide
CID 80717603
1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440820
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 107301756
1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103400251
4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113310364
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440961
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
4-methyl-1-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440888
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445101
4-methyl-1-[[(4-methyl-1,2-oxazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440980
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115440865) is 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)c2cc(Cl)c[nH]2)(C(=O)O)CC1.
What is the InChIKey of 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is STTKTJGCXIKZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9-2-4-14(5-3-9,13(19)20)8-17-12(18)11-6-10(15)7-16-11/h6-7,9,16H,2-5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 298.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).