methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate

C12H12N2O5 — CID 110662078

IUPACmethyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O5/c1-18-11(16)5-4-10(15)13-7-2-3-8-9(6-7)19-12(17)14-8/h2-3,6H,4-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyHQNNUQMNFXWTGQ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.01
Rot. Bonds4

About methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate

methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate (PubChem CID 110662078) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
PubChem CID110662078
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O5/c1-18-11(16)5-4-10(15)13-7-2-3-8-9(6-7)19-12(17)14-8/h2-3,6H,4-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyHQNNUQMNFXWTGQ-UHFFFAOYSA-N
XLogP1.01
TPSA101.40 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 ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate with MolForge

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Related Compounds

methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
3-(4-methylphenyl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616374
4-(2-methylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110608184
3-(4-methylphenyl)sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616370
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
5-(4-fluorophenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanamide
CID 110616402
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate (CID 110662078) is methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate is COC(=O)CCC(=O)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate?
The InChIKey is HQNNUQMNFXWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-11(16)5-4-10(15)13-7-2-3-8-9(6-7)19-12(17)14-8/h2-3,6H,4-5H2,1H3,(H,13,15)(H,14,17).
What are the key properties of methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate?
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate has a molecular weight of 264.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate is sourced from PubChem (CID 110662078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).