3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid

C12H13NO4 — CID 114897332

IUPAC3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H13NO4/c1-8(12(15)16)11(14)13-6-7-17-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyMXPPHVXKQAJHOH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.13
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114897332) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114897332
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H13NO4/c1-8(12(15)16)11(14)13-6-7-17-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyMXPPHVXKQAJHOH-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 171351668
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1-phenylethyl)-1,2-oxazol-5-yl]methanone
CID 45187466
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 100610754
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid (CID 114897332) is 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCOc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is MXPPHVXKQAJHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(12(15)16)11(14)13-6-7-17-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).