3-(2-oxoazepan-3-yl)oxybenzoic acid

C13H15NO4 — CID 43176358

IUPAC3-(2-oxoazepan-3-yl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H15NO4/c15-12-11(6-1-2-7-14-12)18-10-5-3-4-9(8-10)13(16)17/h3-5,8,11H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyDPMATGNURPMEJD-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.43
Rot. Bonds3

About 3-(2-oxoazepan-3-yl)oxybenzoic acid

3-(2-oxoazepan-3-yl)oxybenzoic acid (PubChem CID 43176358) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2-oxoazepan-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2-oxoazepan-3-yl)oxybenzoic acid
PubChem CID43176358
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2-oxoazepan-3-yl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H15NO4/c15-12-11(6-1-2-7-14-12)18-10-5-3-4-9(8-10)13(16)17/h3-5,8,11H,1-2,6-7H2,(H,14,15)(H,16,17)
InChIKeyDPMATGNURPMEJD-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
CID 55189361
3-[3-(trifluoromethyl)phenoxy]piperidin-2-one
CID 138484952
3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one
CID 43279877
3-(4-acetyl-3-fluorophenoxy)azepan-2-one
CID 107719380
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
3-[(2R,3S)-3-amino-4-oxoazetidin-2-yl]oxybenzoic acid
CID 57171190
3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one
CID 63094843
3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42287476
3-benzoylazepan-2-one
CID 569544
3-(oxan-4-yloxy)benzoic acid
CID 23149060
2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
CID 82914661

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoazepan-3-yl)oxybenzoic acid?
The IUPAC name of 3-(2-oxoazepan-3-yl)oxybenzoic acid (CID 43176358) is 3-(2-oxoazepan-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-(2-oxoazepan-3-yl)oxybenzoic acid?
The canonical SMILES for 3-(2-oxoazepan-3-yl)oxybenzoic acid is O=C(O)c1cccc(OC2CCCCNC2=O)c1.
What is the InChIKey of 3-(2-oxoazepan-3-yl)oxybenzoic acid?
The InChIKey is DPMATGNURPMEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12-11(6-1-2-7-14-12)18-10-5-3-4-9(8-10)13(16)17/h3-5,8,11H,1-2,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-(2-oxoazepan-3-yl)oxybenzoic acid?
3-(2-oxoazepan-3-yl)oxybenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoazepan-3-yl)oxybenzoic acid is sourced from PubChem (CID 43176358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).