4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid

C19H21NO2 — CID 124941416

IUPAC4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc([C@@H]3CCCCCN3)c2)cc1
InChIInChI=1S/C19H21NO2/c21-19(22)15-10-8-14(9-11-15)16-5-4-6-17(13-16)18-7-2-1-3-12-20-18/h4-6,8-11,13,18,20H,1-3,7,12H2,(H,21,22)/t18-/m0/s1
InChIKeyANCORKBYNLGELL-SFHVURJKSA-N
MW295.38 g/mol
LogP4.26
Rot. Bonds3

About 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid

4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid (PubChem CID 124941416) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid
PubChem CID124941416
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc([C@@H]3CCCCCN3)c2)cc1
InChIInChI=1S/C19H21NO2/c21-19(22)15-10-8-14(9-11-15)16-5-4-6-17(13-16)18-7-2-1-3-12-20-18/h4-6,8-11,13,18,20H,1-3,7,12H2,(H,21,22)/t18-/m0/s1
InChIKeyANCORKBYNLGELL-SFHVURJKSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-phenylbenzoic acid;piperidine
CID 67667753
(2R)-2-(3-methylphenyl)azepane
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methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
(2S)-2-phenylpiperidine
CID 10997356
[3-[(2R)-piperidin-2-yl]phenyl] acetate
CID 131481230
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid (CID 124941416) is 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc([C@@H]3CCCCCN3)c2)cc1.
What is the InChIKey of 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid?
The InChIKey is ANCORKBYNLGELL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)15-10-8-14(9-11-15)16-5-4-6-17(13-16)18-7-2-1-3-12-20-18/h4-6,8-11,13,18,20H,1-3,7,12H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid?
4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 124941416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).