ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate

C16H18FNO5 — CID 134927147

IUPACethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](C=O)C(C)C)NC(=O)Oc2ccc(F)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-14(20)16(12(8-19)9(2)3)11-7-10(17)5-6-13(11)23-15(21)18-16/h5-9,12H,4H2,1-3H3,(H,18,21)/t12-,16-/m0/s1
InChIKeyOGPWYARLDOEQGH-LRDDRELGSA-N
MW323.32 g/mol
LogP2.16
Rot. Bonds5

About ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate

ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate (PubChem CID 134927147) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
PubChem CID134927147
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Nameethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](C=O)C(C)C)NC(=O)Oc2ccc(F)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-14(20)16(12(8-19)9(2)3)11-7-10(17)5-6-13(11)23-15(21)18-16/h5-9,12H,4H2,1-3H3,(H,18,21)/t12-,16-/m0/s1
InChIKeyOGPWYARLDOEQGH-LRDDRELGSA-N
XLogP2.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
CID 134927342
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
CID 66552327
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
CID 141197906
ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
CID 22261776
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477
6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
CID 143713981
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The IUPAC name of ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate (CID 134927147) is ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The canonical SMILES for ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate is CCOC(=O)[C@]1([C@@H](C=O)C(C)C)NC(=O)Oc2ccc(F)cc21.
What is the InChIKey of ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The InChIKey is OGPWYARLDOEQGH-LRDDRELGSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-4-22-14(20)16(12(8-19)9(2)3)11-7-10(17)5-6-13(11)23-15(21)18-16/h5-9,12H,4H2,1-3H3,(H,18,21)/t12-,16-/m0/s1.
What are the key properties of ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate has a molecular weight of 323.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate is sourced from PubChem (CID 134927147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).