4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid

C15H19NO4 — CID 98034495

IUPAC4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
SMILESCN1C(=O)COc2ccc(C(C)(C)CCC(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-15(2,7-6-14(18)19)10-4-5-12-11(8-10)16(3)13(17)9-20-12/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyUJVUXTWMLNAORB-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.18
Rot. Bonds4

About 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid

4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid (PubChem CID 98034495) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
PubChem CID98034495
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
SMILESCN1C(=O)COc2ccc(C(C)(C)CCC(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-15(2,7-6-14(18)19)10-4-5-12-11(8-10)16(3)13(17)9-20-12/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyUJVUXTWMLNAORB-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid?
The IUPAC name of 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid (CID 98034495) is 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid?
The canonical SMILES for 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid is CN1C(=O)COc2ccc(C(C)(C)CCC(=O)O)cc21.
What is the InChIKey of 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid?
The InChIKey is UJVUXTWMLNAORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,7-6-14(18)19)10-4-5-12-11(8-10)16(3)13(17)9-20-12/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid?
4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid is sourced from PubChem (CID 98034495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).