2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

C13H16FNO3 — CID 82142670

IUPAC2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H16FNO3/c1-3-10(13(16)17)15-7-8(2)18-12-5-4-9(14)6-11(12)15/h4-6,8,10H,3,7H2,1-2H3,(H,16,17)
InChIKeyKHVPRJIWIPHJAB-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.28
Rot. Bonds3

About 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82142670) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82142670
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H16FNO3/c1-3-10(13(16)17)15-7-8(2)18-12-5-4-9(14)6-11(12)15/h4-6,8,10H,3,7H2,1-2H3,(H,16,17)
InChIKeyKHVPRJIWIPHJAB-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124829667
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501638
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
CID 82162527
1-(4-fluoro-1a-methyl-1,6b-dihydrocyclopropa[b]indol-2-yl)propan-1-one
CID 135062760
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (CID 82142670) is 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1CC(C)Oc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is KHVPRJIWIPHJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-10(13(16)17)15-7-8(2)18-12-5-4-9(14)6-11(12)15/h4-6,8,10H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82142670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).