ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

C15H17F2NO3 — CID 86328916

IUPACethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1=O
InChIInChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyGFVJRPGBYSFNTN-GFCCVEGCSA-N
MW297.30 g/mol
LogP1.89
Rot. Bonds4

About ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate (PubChem CID 86328916) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
PubChem CID86328916
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Nameethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1=O
InChIInChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyGFVJRPGBYSFNTN-GFCCVEGCSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate
CID 59314770
1-benzyl-5-(1-ethoxyethenyl)-3,3-difluoropiperidin-4-imine
CID 129142340
ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 83855347
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate (CID 86328916) is ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1=O.
What is the InChIKey of ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
The InChIKey is GFVJRPGBYSFNTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate?
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 86328916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).