4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid

C14H19NO3 — CID 115055686

IUPAC4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
SMILESCc1ccccc1N1CCCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H19NO3/c1-11-5-2-3-6-12(11)15-9-4-7-14(18,8-10-15)13(16)17/h2-3,5-6,18H,4,7-10H2,1H3,(H,16,17)
InChIKeyPZCNYVQKRMMVQM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds2

About 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid

4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid (PubChem CID 115055686) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
PubChem CID115055686
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
SMILESCc1ccccc1N1CCCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H19NO3/c1-11-5-2-3-6-12(11)15-9-4-7-14(18,8-10-15)13(16)17/h2-3,5-6,18H,4,7-10H2,1H3,(H,16,17)
InChIKeyPZCNYVQKRMMVQM-UHFFFAOYSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
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4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
CID 115055659
4-(aminomethyl)-1-(2-methylphenyl)piperidin-4-ol
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4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 56880244
3-hydroxy-1-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 115041955
3-(aminomethyl)-1-(2-methylphenyl)piperidin-3-ol
CID 115032266
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
[4-(aminomethyl)-1-(2-methylphenyl)piperidin-4-yl]methanamine
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4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
8-(2-methylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 142088748
4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid (CID 115055686) is 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid is Cc1ccccc1N1CCCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid?
The InChIKey is PZCNYVQKRMMVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-5-2-3-6-12(11)15-9-4-7-14(18,8-10-15)13(16)17/h2-3,5-6,18H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid?
4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid is sourced from PubChem (CID 115055686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).