3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid

C13H13N3O4 — CID 82309965

IUPAC3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
SMILESN#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21
InChIInChI=1S/C13H13N3O4/c14-4-6-16-10-7-9(15-5-3-13(18)19)1-2-11(10)20-8-12(16)17/h1-2,7,15H,3,5-6,8H2,(H,18,19)
InChIKeyNGACFEZIDRQXPN-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.82
Rot. Bonds5

About 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid

3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid (PubChem CID 82309965) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
PubChem CID82309965
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
SMILESN#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21
InChIInChI=1S/C13H13N3O4/c14-4-6-16-10-7-9(15-5-3-13(18)19)1-2-11(10)20-8-12(16)17/h1-2,7,15H,3,5-6,8H2,(H,18,19)
InChIKeyNGACFEZIDRQXPN-UHFFFAOYSA-N
XLogP0.82
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid (CID 82309965) is 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid is N#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21.
What is the InChIKey of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The InChIKey is NGACFEZIDRQXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-4-6-16-10-7-9(15-5-3-13(18)19)1-2-11(10)20-8-12(16)17/h1-2,7,15H,3,5-6,8H2,(H,18,19).
What are the key properties of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid is sourced from PubChem (CID 82309965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).