phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate

C17H14N2O4 — CID 57207206

IUPACphenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate
SMILESCc1cccc2nc(NCC(=O)Oc3ccccc3)oc(=O)c12
InChIInChI=1S/C17H14N2O4/c1-11-6-5-9-13-15(11)16(21)23-17(19-13)18-10-14(20)22-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyMVVUWTQVFNFFFE-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.51
Rot. Bonds4

About phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate

phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate (PubChem CID 57207206) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate.

Molecular Properties

Compound Namephenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate
PubChem CID57207206
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namephenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate
SMILESCc1cccc2nc(NCC(=O)Oc3ccccc3)oc(=O)c12
InChIInChI=1S/C17H14N2O4/c1-11-6-5-9-13-15(11)16(21)23-17(19-13)18-10-14(20)22-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyMVVUWTQVFNFFFE-UHFFFAOYSA-N
XLogP2.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid
CID 54146695
2-[2-[4-[2-(dimethylamino)ethyl]phenyl]ethylamino]-5-methyl-3,1-benzoxazin-4-one
CID 174308305
2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
CID 174312393
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-(propylamino)-3,1-benzoxazin-4-one
CID 10397988
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
5-methyl-2-pyrazin-2-yl-3,1-benzoxazin-4-one
CID 59755995
2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one
CID 72702548
methyl 2-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]acetate
CID 139035369
9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate
CID 19011677

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate?
The IUPAC name of phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate (CID 57207206) is phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate.
What is the SMILES notation for phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate?
The canonical SMILES for phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate is Cc1cccc2nc(NCC(=O)Oc3ccccc3)oc(=O)c12.
What is the InChIKey of phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate?
The InChIKey is MVVUWTQVFNFFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-6-5-9-13-15(11)16(21)23-17(19-13)18-10-14(20)22-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate?
phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate has a molecular weight of 310.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate is sourced from PubChem (CID 57207206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).