4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C15H20N2O4 — CID 82014078

IUPAC4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC(CN)CCC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-10(8-16)6-7-14(18)17-9-13(15(19)20)21-12-5-3-2-4-11(12)17/h2-5,10,13H,6-9,16H2,1H3,(H,19,20)
InChIKeyIEJAFPYZLNYWBQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.24
Rot. Bonds5

About 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 82014078) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID82014078
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC(CN)CCC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-10(8-16)6-7-14(18)17-9-13(15(19)20)21-12-5-3-2-4-11(12)17/h2-5,10,13H,6-9,16H2,1H3,(H,19,20)
InChIKeyIEJAFPYZLNYWBQ-UHFFFAOYSA-N
XLogP1.24
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 82014078) is 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CC(CN)CCC(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is IEJAFPYZLNYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(8-16)6-7-14(18)17-9-13(15(19)20)21-12-5-3-2-4-11(12)17/h2-5,10,13H,6-9,16H2,1H3,(H,19,20).
What are the key properties of 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 82014078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).