3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid

C14H15N3O4 — CID 82309966

IUPAC3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
SMILESCC(CNc1ccc2c(c1)N(CC#N)C(=O)CO2)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(14(19)20)7-16-10-2-3-12-11(6-10)17(5-4-15)13(18)8-21-12/h2-3,6,9,16H,5,7-8H2,1H3,(H,19,20)
InChIKeyZCRXPBYDPXXCCD-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.07
Rot. Bonds5

About 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid

3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid (PubChem CID 82309966) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
PubChem CID82309966
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
SMILESCC(CNc1ccc2c(c1)N(CC#N)C(=O)CO2)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(14(19)20)7-16-10-2-3-12-11(6-10)17(5-4-15)13(18)8-21-12/h2-3,6,9,16H,5,7-8H2,1H3,(H,19,20)
InChIKeyZCRXPBYDPXXCCD-UHFFFAOYSA-N
XLogP1.07
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.07
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

2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210
6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
CID 115250542
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid (CID 82309966) is 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid is CC(CNc1ccc2c(c1)N(CC#N)C(=O)CO2)C(=O)O.
What is the InChIKey of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid?
The InChIKey is ZCRXPBYDPXXCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(14(19)20)7-16-10-2-3-12-11(6-10)17(5-4-15)13(18)8-21-12/h2-3,6,9,16H,5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid?
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.07, 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]-2-methylpropanoic acid is sourced from PubChem (CID 82309966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).