3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

C12H14N2O4 — CID 82480797

IUPAC3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC(N)(CC(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-12(13,5-11(16)17)7-2-3-9-8(4-7)14-10(15)6-18-9/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17)
InChIKeySQNFXIQIWLQYEN-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (PubChem CID 82480797) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
PubChem CID82480797
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC(N)(CC(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-12(13,5-11(16)17)7-2-3-9-8(4-7)14-10(15)6-18-9/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17)
InChIKeySQNFXIQIWLQYEN-UHFFFAOYSA-N
XLogP0.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116866482
N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
CID 115194266
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The IUPAC name of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (CID 82480797) is 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is CC(N)(CC(=O)O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The InChIKey is SQNFXIQIWLQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(13,5-11(16)17)7-2-3-9-8(4-7)14-10(15)6-18-9/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is sourced from PubChem (CID 82480797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).