2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid

C16H21NO4 — CID 117470529

IUPAC2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
SMILESCN1C(=O)C(C)(C)Oc2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C16H21NO4/c1-15(2,14(19)20)9-10-6-7-12-11(8-10)17(5)13(18)16(3,4)21-12/h6-8H,9H2,1-5H3,(H,19,20)
InChIKeyIGNAWBJFMSJZRD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds3

About 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid

2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid (PubChem CID 117470529) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
PubChem CID117470529
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
SMILESCN1C(=O)C(C)(C)Oc2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C16H21NO4/c1-15(2,14(19)20)9-10-6-7-12-11(8-10)17(5)13(18)16(3,4)21-12/h6-8H,9H2,1-5H3,(H,19,20)
InChIKeyIGNAWBJFMSJZRD-UHFFFAOYSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoethyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82339584
2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142762
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 115031198
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 59264599
2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid
CID 174623771
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
6-[1-(aminomethyl)cyclopropyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 117405165
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338323
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid (CID 117470529) is 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid is CN1C(=O)C(C)(C)Oc2ccc(CC(C)(C)C(=O)O)cc21.
What is the InChIKey of 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The InChIKey is IGNAWBJFMSJZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,14(19)20)9-10-6-7-12-11(8-10)17(5)13(18)16(3,4)21-12/h6-8H,9H2,1-5H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid is sourced from PubChem (CID 117470529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).