1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid

C15H22N2O3 — CID 64561262

IUPAC1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)n1cccc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)16-10-6-8-12(16)14(18)17-9-5-3-4-7-13(17)15(19)20/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,20)
InChIKeyQDOBCMZZBJSWIX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.54
Rot. Bonds3

About 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid

1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 64561262) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
PubChem CID64561262
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)n1cccc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)16-10-6-8-12(16)14(18)17-9-5-3-4-7-13(17)15(19)20/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,20)
InChIKeyQDOBCMZZBJSWIX-UHFFFAOYSA-N
XLogP2.54
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-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

(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403
(2R)-1-(1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 79034669
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 64558595
(2S)-1-(1-propylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 66264545
1-(1-propylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43639021
(1-propan-2-ylpyrrol-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256233
[2-(3-fluorophenyl)azepan-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 91838120
1-(1-cyclopropylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639281
(2R)-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]piperidine-2-carboxylic acid
CID 104939954
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
CID 135088139
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid (CID 64561262) is 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid is CC(C)n1cccc1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is QDOBCMZZBJSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)16-10-6-8-12(16)14(18)17-9-5-3-4-7-13(17)15(19)20/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).