tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate

C18H23F2NO3 — CID 56942331

IUPACtert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)(C(F)F)C1=O
InChIInChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-7-10-18(14(19)20,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyTWGYGLHJZQUXAD-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate

tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate (PubChem CID 56942331) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate
PubChem CID56942331
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)(C(F)F)C1=O
InChIInChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-7-10-18(14(19)20,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyTWGYGLHJZQUXAD-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
CID 46231249
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
3-(2-Phenylethyl)-3-azaspiro[5.5]undecane-2,4-dione
CID 236341
1-Methyl-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2,6-dione
CID 14531170
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276748
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
Ethyl 2-oxo-3-phenylpiperidine-1-carboxylate
CID 12488709
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Glutarimide, 3-butyl-3-methyl-N-phenethyl-
CID 120906
3-Ethyl-3-phenyl-1-(prop-2-en-1-yl)piperidine-2,6-dione
CID 3065048
(1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidin-4-yl)acetic acid
CID 11595231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate (CID 56942331) is tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)(C(F)F)C1=O.
What is the InChIKey of tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is TWGYGLHJZQUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-7-10-18(14(19)20,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate?
tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-3-(difluoromethyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 56942331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).