acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

C19H23FN2O6 — CID 161345359

IUPACacetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCC(c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)C1.CC(=O)OC(C)=O
InChIInChI=1S/C15H17FN2O3.C4H6O3/c1-8-15(20)17-13-6-11(5-12(16)14(13)21-8)10-3-4-18(7-10)9(2)19;1-3(5)7-4(2)6/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,20);1-2H3/t8-,10?;/m1./s1
InChIKeyVNFHELNOUDCBBW-GLXCQHJISA-N
MW394.40 g/mol
LogP1.98
Rot. Bonds1

About acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 161345359) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameacetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID161345359
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Nameacetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCC(c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)C1.CC(=O)OC(C)=O
InChIInChI=1S/C15H17FN2O3.C4H6O3/c1-8-15(20)17-13-6-11(5-12(16)14(13)21-8)10-3-4-18(7-10)9(2)19;1-3(5)7-4(2)6/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,20);1-2H3/t8-,10?;/m1./s1
InChIKeyVNFHELNOUDCBBW-GLXCQHJISA-N
XLogP1.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 161345359) is acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is CC(=O)N1CCC(c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)C1.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is VNFHELNOUDCBBW-GLXCQHJISA-N. The full InChI is InChI=1S/C15H17FN2O3.C4H6O3/c1-8-15(20)17-13-6-11(5-12(16)14(13)21-8)10-3-4-18(7-10)9(2)19;1-3(5)7-4(2)6/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,20);1-2H3/t8-,10?;/m1./s1.
What are the key properties of acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 394.40 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 161345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).