1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid

C16H25NO2 — CID 133197534

IUPAC1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid
SMILESCCC(C)n1c(CC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyDAFPRSFUFQOTDO-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.28
Rot. Bonds5

About 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid

1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid (PubChem CID 133197534) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid
PubChem CID133197534
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid
SMILESCCC(C)n1c(CC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyDAFPRSFUFQOTDO-UHFFFAOYSA-N
XLogP4.28
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid
CID 100792798
methyl 1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carboxylate
CID 100792801
1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide
CID 100792804
[1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrol-2-yl]methanol
CID 100792792
1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
CID 100792790
methyl 5-(cyclohexylmethyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 100792824
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
CID 100793148
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
5-(cyclohexylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206071
2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
2-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008175
2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid
CID 63074577

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid (CID 133197534) is 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid is CCC(C)n1c(CC2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is DAFPRSFUFQOTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,18,19).
What are the key properties of 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid?
1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 263.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(cyclohexylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 133197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).