3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid

C17H12N2O4 — CID 11601984

IUPAC3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(N4CCC4=O)cc3o2)c1
InChIInChI=1S/C17H12N2O4/c20-15-6-7-19(15)12-4-5-13-14(9-12)23-16(18-13)10-2-1-3-11(8-10)17(21)22/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyMCASJUNPFBWJJZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.93
Rot. Bonds3

About 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid

3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 11601984) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID11601984
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(N4CCC4=O)cc3o2)c1
InChIInChI=1S/C17H12N2O4/c20-15-6-7-19(15)12-4-5-13-14(9-12)23-16(18-13)10-2-1-3-11(8-10)17(21)22/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyMCASJUNPFBWJJZ-UHFFFAOYSA-N
XLogP2.93
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11507790
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11508652
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 10237626
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid (CID 11601984) is 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(N4CCC4=O)cc3o2)c1.
What is the InChIKey of 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is MCASJUNPFBWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-6-7-19(15)12-4-5-13-14(9-12)23-16(18-13)10-2-1-3-11(8-10)17(21)22/h1-5,8-9H,6-7H2,(H,21,22).
What are the key properties of 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 11601984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).