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

C14H17NO4 — CID 82025451

IUPAC2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOc2ccc(C(C)=O)cc21
InChIInChI=1S/C14H17NO4/c1-3-11(14(17)18)15-6-7-19-13-5-4-10(9(2)16)8-12(13)15/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyHTRMDZIMZWTXND-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.95
Rot. Bonds4

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

2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82025451) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82025451
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOc2ccc(C(C)=O)cc21
InChIInChI=1S/C14H17NO4/c1-3-11(14(17)18)15-6-7-19-13-5-4-10(9(2)16)8-12(13)15/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyHTRMDZIMZWTXND-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
CID 82340725
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-one
CID 39104157
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid
CID 68904814

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (CID 82025451) is 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1CCOc2ccc(C(C)=O)cc21.
What is the InChIKey of 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is HTRMDZIMZWTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-11(14(17)18)15-6-7-19-13-5-4-10(9(2)16)8-12(13)15/h4-5,8,11H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).