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

C17H23NO3 — CID 64559157

IUPAC1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
SMILESCc1cccc(CCC(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)9-10-16(19)18-11-4-2-3-8-15(18)17(20)21/h5-7,12,15H,2-4,8-11H2,1H3,(H,20,21)
InChIKeyJHPWVWBTYUSLPF-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.78
Rot. Bonds4

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

1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid (PubChem CID 64559157) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
PubChem CID64559157
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
SMILESCc1cccc(CCC(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)9-10-16(19)18-11-4-2-3-8-15(18)17(20)21/h5-7,12,15H,2-4,8-11H2,1H3,(H,20,21)
InChIKeyJHPWVWBTYUSLPF-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid (CID 64559157) is 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid is Cc1cccc(CCC(=O)N2CCCCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid?
The InChIKey is JHPWVWBTYUSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)9-10-16(19)18-11-4-2-3-8-15(18)17(20)21/h5-7,12,15H,2-4,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid?
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).