ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate

C13H14N2O5 — CID 60811784

IUPACethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O5/c1-2-19-12(17)6-14-13(18)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5H,2,6-7H2,1H3,(H,14,18)(H,15,16)
InChIKeyBSROZBHQFGPDCH-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.31
Rot. Bonds4

About ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate

ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate (PubChem CID 60811784) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
PubChem CID60811784
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O5/c1-2-19-12(17)6-14-13(18)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5H,2,6-7H2,1H3,(H,14,18)(H,15,16)
InChIKeyBSROZBHQFGPDCH-UHFFFAOYSA-N
XLogP0.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119568778
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
N-[(2R)-2-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 120655100
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 71886262
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate (CID 60811784) is ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate?
The InChIKey is BSROZBHQFGPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-19-12(17)6-14-13(18)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5H,2,6-7H2,1H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate?
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate has a molecular weight of 278.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate is sourced from PubChem (CID 60811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).