2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C12H13NO4 — CID 94063588

IUPAC2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)O[C@@H](C)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-7-3-4-9-10(5-7)17-8(2)12(16)13(9)6-11(14)15/h3-5,8H,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyWEJIZGLLPNLQKQ-QMMMGPOBSA-N
MW235.24 g/mol
LogP1.19
Rot. Bonds2

About 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 94063588) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID94063588
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)O[C@@H](C)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-7-3-4-9-10(5-7)17-8(2)12(16)13(9)6-11(14)15/h3-5,8H,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyWEJIZGLLPNLQKQ-QMMMGPOBSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 94063588) is 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc2c(c1)O[C@@H](C)C(=O)N2CC(=O)O.
What is the InChIKey of 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is WEJIZGLLPNLQKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-3-4-9-10(5-7)17-8(2)12(16)13(9)6-11(14)15/h3-5,8H,6H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 94063588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).