tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate

C18H23F2NO3 — CID 155929643

IUPACtert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-9-14(10-12-21)18(19,20)15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyDDSIDDOYQUNXRX-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate

tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate (PubChem CID 155929643) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
PubChem CID155929643
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-9-14(10-12-21)18(19,20)15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyDDSIDDOYQUNXRX-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
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CID 155162953
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CID 11818626
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tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate (CID 155929643) is tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)C(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate?
The InChIKey is DDSIDDOYQUNXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-17(2,3)24-16(23)21-11-9-14(10-12-21)18(19,20)15(22)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate?
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155929643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).