3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid

C12H12N2O5 — CID 115163423

IUPAC3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
SMILESCn1c(=O)oc2cc(CNC(=O)CC(=O)O)ccc21
InChIInChI=1S/C12H12N2O5/c1-14-8-3-2-7(4-9(8)19-12(14)18)6-13-10(15)5-11(16)17/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyRWYGWYWTCROZOY-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.22
Rot. Bonds4

About 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid

3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid (PubChem CID 115163423) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
PubChem CID115163423
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
SMILESCn1c(=O)oc2cc(CNC(=O)CC(=O)O)ccc21
InChIInChI=1S/C12H12N2O5/c1-14-8-3-2-7(4-9(8)19-12(14)18)6-13-10(15)5-11(16)17/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyRWYGWYWTCROZOY-UHFFFAOYSA-N
XLogP0.22
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766483

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid (CID 115163423) is 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid is Cn1c(=O)oc2cc(CNC(=O)CC(=O)O)ccc21.
What is the InChIKey of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is RWYGWYWTCROZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-14-8-3-2-7(4-9(8)19-12(14)18)6-13-10(15)5-11(16)17/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid?
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).