1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid

C13H21NO2 — CID 100793148

IUPAC1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
SMILESCCCCc1ccc(C(=O)O)n1[C@H](C)CC
InChIInChI=1S/C13H21NO2/c1-4-6-7-11-8-9-12(13(15)16)14(11)10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyJBDCNDJXMFNDSL-SNVBAGLBSA-N
MW223.32 g/mol
LogP3.50
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid

1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid (PubChem CID 100793148) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
PubChem CID100793148
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
SMILESCCCCc1ccc(C(=O)O)n1[C@H](C)CC
InChIInChI=1S/C13H21NO2/c1-4-6-7-11-8-9-12(13(15)16)14(11)10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyJBDCNDJXMFNDSL-SNVBAGLBSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
1-(2-methylpropyl)-5-propylpyrrole-2-carboxylic acid
CID 100793036
methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate
CID 100793133
5-butyl-1-ethylpyrrole-3-carboxylic acid
CID 168969357
1-butan-2-yl-4-oxoquinoline-2-carboxylic acid
CID 82244126
1-[(2R)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbohydrazide
CID 100792804
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
1,5-diethylpyrrole-2-carboxylic acid
CID 100792524
methyl 1-butan-2-yl-5-(furan-2-ylmethyl)pyrrole-2-carboxylate
CID 133155163
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82246537

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid (CID 100793148) is 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid is CCCCc1ccc(C(=O)O)n1[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid?
The InChIKey is JBDCNDJXMFNDSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-7-11-8-9-12(13(15)16)14(11)10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid?
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid is sourced from PubChem (CID 100793148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).