2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid

C12H14N2O4 — CID 43135032

IUPAC2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
SMILESCC(NCC(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-7(13-5-12(16)17)8-2-3-10-9(4-8)14-11(15)6-18-10/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeySAVSNJFSTSJKIF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.75
Rot. Bonds4

About 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid (PubChem CID 43135032) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
PubChem CID43135032
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
SMILESCC(NCC(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-7(13-5-12(16)17)8-2-3-10-9(4-8)14-11(15)6-18-10/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeySAVSNJFSTSJKIF-UHFFFAOYSA-N
XLogP0.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid?
The IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid (CID 43135032) is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid.
What is the SMILES notation for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid?
The canonical SMILES for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid is CC(NCC(=O)O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid?
The InChIKey is SAVSNJFSTSJKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(13-5-12(16)17)8-2-3-10-9(4-8)14-11(15)6-18-10/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid?
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid has a molecular weight of 250.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid is sourced from PubChem (CID 43135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).