1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid

C16H20BrNO3 — CID 64559561

IUPAC1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-13-6-4-5-12(11-13)8-9-15(19)18-10-3-1-2-7-14(18)16(20)21/h4-6,11,14H,1-3,7-10H2,(H,20,21)
InChIKeyQFDWMQXCYFLVLH-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.24
Rot. Bonds4

About 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid

1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid (PubChem CID 64559561) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
PubChem CID64559561
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-13-6-4-5-12(11-13)8-9-15(19)18-10-3-1-2-7-14(18)16(20)21/h4-6,11,14H,1-3,7-10H2,(H,20,21)
InChIKeyQFDWMQXCYFLVLH-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116636402
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 163981777
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid (CID 64559561) is 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)CCc1cccc(Br)c1.
What is the InChIKey of 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid?
The InChIKey is QFDWMQXCYFLVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-13-6-4-5-12(11-13)8-9-15(19)18-10-3-1-2-7-14(18)16(20)21/h4-6,11,14H,1-3,7-10H2,(H,20,21).
What are the key properties of 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid?
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).