3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid

C10H9NO4 — CID 720147

IUPAC3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKeyBMLRDVCKJXMASM-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.07
Rot. Bonds3

About 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid

3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 720147) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID720147
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKeyBMLRDVCKJXMASM-UHFFFAOYSA-N
XLogP1.07
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
3-[(2-Methoxyphenyl)amino]propanoic acid
CID 2380514
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
2-Benzoxazolinone, 3-allyl-
CID 25999
3-Acetyl-2(3H)-benzoxazolone
CID 32752
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
3-[2-Oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
CID 7131707
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 737119
(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 776366

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 720147) is 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid is O=C(O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is BMLRDVCKJXMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 207.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 720147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).