methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate

C13H16N2O4 — CID 115233318

IUPACmethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
SMILESCOC(=O)CCCNc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H16N2O4/c1-15-10-8-9(5-6-11(10)19-13(15)17)14-7-3-4-12(16)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyQEBMCHMSXPOBOV-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate

methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate (PubChem CID 115233318) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
PubChem CID115233318
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
SMILESCOC(=O)CCCNc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H16N2O4/c1-15-10-8-9(5-6-11(10)19-13(15)17)14-7-3-4-12(16)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyQEBMCHMSXPOBOV-UHFFFAOYSA-N
XLogP1.50
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate with MolForge

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Related Compounds

3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
2-[2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]ethyl]isoindole-1,3-dione
CID 75478267
5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate?
The IUPAC name of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate (CID 115233318) is methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate is COC(=O)CCCNc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate?
The InChIKey is QEBMCHMSXPOBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15-10-8-9(5-6-11(10)19-13(15)17)14-7-3-4-12(16)18-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate?
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate has a molecular weight of 264.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate is sourced from PubChem (CID 115233318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).