1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid

C15H21BrN2O3 — CID 64558595

IUPAC1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-10(2)18-9-11(16)8-13(18)14(19)17-7-5-3-4-6-12(17)15(20)21/h8-10,12H,3-7H2,1-2H3,(H,20,21)
InChIKeyKQHOMWWGPBCHCP-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid

1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 64558595) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
PubChem CID64558595
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-10(2)18-9-11(16)8-13(18)14(19)17-7-5-3-4-6-12(17)15(20)21/h8-10,12H,3-7H2,1-2H3,(H,20,21)
InChIKeyKQHOMWWGPBCHCP-UHFFFAOYSA-N
XLogP3.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-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

(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115577
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 43641494
(2R)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 79034455
(2S)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 66264683
1-(1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 64561262
(2R)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922359
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889680
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485100
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
CID 102679383
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421311

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid (CID 64558595) is 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid is CC(C)n1cc(Br)cc1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is KQHOMWWGPBCHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)18-9-11(16)8-13(18)14(19)17-7-5-3-4-6-12(17)15(20)21/h8-10,12H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid?
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 357.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64558595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).