4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid

C18H18F2N2O5 — CID 134610744

IUPAC4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=CC(=O)N2C(=O)OCC2Cc2ccccc2)C(F)(F)C1
InChIInChI=1S/C18H18F2N2O5/c19-18(20)11-21(16(24)25)7-6-13(18)9-15(23)22-14(10-27-17(22)26)8-12-4-2-1-3-5-12/h1-5,9,14H,6-8,10-11H2,(H,24,25)
InChIKeyNDOAZTGUFGLFOR-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.52
Rot. Bonds3

About 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid

4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 134610744) has the molecular formula C18H18F2N2O5 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID134610744
Molecular FormulaC18H18F2N2O5
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=CC(=O)N2C(=O)OCC2Cc2ccccc2)C(F)(F)C1
InChIInChI=1S/C18H18F2N2O5/c19-18(20)11-21(16(24)25)7-6-13(18)9-15(23)22-14(10-27-17(22)26)8-12-4-2-1-3-5-12/h1-5,9,14H,6-8,10-11H2,(H,24,25)
InChIKeyNDOAZTGUFGLFOR-UHFFFAOYSA-N
XLogP2.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid with MolForge

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Related Compounds

4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
CID 68726541

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid (CID 134610744) is 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid is O=C(O)N1CCC(=CC(=O)N2C(=O)OCC2Cc2ccccc2)C(F)(F)C1.
What is the InChIKey of 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is NDOAZTGUFGLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5/c19-18(20)11-21(16(24)25)7-6-13(18)9-15(23)22-14(10-27-17(22)26)8-12-4-2-1-3-5-12/h1-5,9,14H,6-8,10-11H2,(H,24,25).
What are the key properties of 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid?
4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethylidene]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 134610744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).