1-(2-methylbenzoyl)azepane-2-carboxylic acid

C15H19NO3 — CID 64559546

IUPAC1-(2-methylbenzoyl)azepane-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H19NO3/c1-11-7-4-5-8-12(11)14(17)16-10-6-2-3-9-13(16)15(18)19/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)
InChIKeyYXAIQMFGYCMLKD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.46
Rot. Bonds2

About 1-(2-methylbenzoyl)azepane-2-carboxylic acid

1-(2-methylbenzoyl)azepane-2-carboxylic acid (PubChem CID 64559546) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2-methylbenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbenzoyl)azepane-2-carboxylic acid
PubChem CID64559546
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(2-methylbenzoyl)azepane-2-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H19NO3/c1-11-7-4-5-8-12(11)14(17)16-10-6-2-3-9-13(16)15(18)19/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)
InChIKeyYXAIQMFGYCMLKD-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62339102
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
CID 64562150

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-methylbenzoyl)azepane-2-carboxylic acid (CID 64559546) is 1-(2-methylbenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylbenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-methylbenzoyl)azepane-2-carboxylic acid is Cc1ccccc1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-methylbenzoyl)azepane-2-carboxylic acid?
The InChIKey is YXAIQMFGYCMLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-7-4-5-8-12(11)14(17)16-10-6-2-3-9-13(16)15(18)19/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylbenzoyl)azepane-2-carboxylic acid?
1-(2-methylbenzoyl)azepane-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).