3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid

C15H19NO4 — CID 116635788

IUPAC3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H19NO4/c17-10-13-7-2-1-3-8-16(13)14(18)11-5-4-6-12(9-11)15(19)20/h4-6,9,13,17H,1-3,7-8,10H2,(H,19,20)
InChIKeyKMMWHFZHDCZBIY-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.76
Rot. Bonds3

About 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid

3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid (PubChem CID 116635788) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
PubChem CID116635788
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H19NO4/c17-10-13-7-2-1-3-8-16(13)14(18)11-5-4-6-12(9-11)15(19)20/h4-6,9,13,17H,1-3,7-8,10H2,(H,19,20)
InChIKeyKMMWHFZHDCZBIY-UHFFFAOYSA-N
XLogP1.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 61407355
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633838
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-6-yl)methanone
CID 116635828
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 66262101
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid (CID 116635788) is 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCCCCC2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid?
The InChIKey is KMMWHFZHDCZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-10-13-7-2-1-3-8-16(13)14(18)11-5-4-6-12(9-11)15(19)20/h4-6,9,13,17H,1-3,7-8,10H2,(H,19,20).
What are the key properties of 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid?
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid is sourced from PubChem (CID 116635788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).