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

C13H16N2O5 — CID 81089567

IUPAC4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOCC(N)C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C13H16N2O5/c1-19-7-8(14)12(16)15-6-11(13(17)18)20-10-5-3-2-4-9(10)15/h2-5,8,11H,6-7,14H2,1H3,(H,17,18)
InChIKeyCEFCIXILOXHKNX-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.16
Rot. Bonds4

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

4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 81089567) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID81089567
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOCC(N)C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C13H16N2O5/c1-19-7-8(14)12(16)15-6-11(13(17)18)20-10-5-3-2-4-9(10)15/h2-5,8,11H,6-7,14H2,1H3,(H,17,18)
InChIKeyCEFCIXILOXHKNX-UHFFFAOYSA-N
XLogP-0.16
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 81089567) is 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COCC(N)C(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is CEFCIXILOXHKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-7-8(14)12(16)15-6-11(13(17)18)20-10-5-3-2-4-9(10)15/h2-5,8,11H,6-7,14H2,1H3,(H,17,18).
What are the key properties of 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 81089567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).