4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid

C15H17NO5 — CID 70059918

IUPAC4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
SMILESCC(C)C(CC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17NO5/c1-8(2)10(6-14(18)19)15(20)9-3-4-12-11(5-9)16-13(17)7-21-12/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYUXCMDWOWLUJAU-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.95
Rot. Bonds5

About 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid

4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid (PubChem CID 70059918) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
PubChem CID70059918
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
SMILESCC(C)C(CC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17NO5/c1-8(2)10(6-14(18)19)15(20)9-3-4-12-11(5-9)16-13(17)7-21-12/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYUXCMDWOWLUJAU-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 2398221
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid?
The IUPAC name of 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid (CID 70059918) is 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid.
What is the SMILES notation for 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid?
The canonical SMILES for 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid is CC(C)C(CC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid?
The InChIKey is YUXCMDWOWLUJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(2)10(6-14(18)19)15(20)9-3-4-12-11(5-9)16-13(17)7-21-12/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid?
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid is sourced from PubChem (CID 70059918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).