4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid

C15H21NO3 — CID 114605343

IUPAC4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCC(C)CC2)c1
InChIInChI=1S/C15H21NO3/c1-10-3-5-12(6-4-10)8-16-9-13(11(2)17)7-14(16)15(18)19/h7,9-10,12H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyOXYNSAGGLUSKPO-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.22
Rot. Bonds4

About 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114605343) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114605343
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC2CCC(C)CC2)c1
InChIInChI=1S/C15H21NO3/c1-10-3-5-12(6-4-10)8-16-9-13(11(2)17)7-14(16)15(18)19/h7,9-10,12H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyOXYNSAGGLUSKPO-UHFFFAOYSA-N
XLogP3.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604126
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636
4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114106812
4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606149
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 114606961
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 124926405

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid (CID 114605343) is 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CC2CCC(C)CC2)c1.
What is the InChIKey of 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is OXYNSAGGLUSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-3-5-12(6-4-10)8-16-9-13(11(2)17)7-14(16)15(18)19/h7,9-10,12H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).