2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate

C9H13F3N2O3 — CID 9115251

IUPAC2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate
SMILESNC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-3-1-6(2-4-14)7(13)15/h6H,1-5H2,(H2,13,15)
InChIKeyBPUKYYPEIJKNEV-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.88
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate

2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate (PubChem CID 9115251) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate
PubChem CID9115251
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate
SMILESNC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-3-1-6(2-4-14)7(13)15/h6H,1-5H2,(H2,13,15)
InChIKeyBPUKYYPEIJKNEV-UHFFFAOYSA-N
XLogP0.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-carbamoylpiperidine-1-carboxylate
CID 3242068
1-(2,2,2-Trifluoroacetyl)piperidine-4-carboxamide
CID 62491644
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(aminomethyl)piperidine-1-carboxylate
CID 89480691
Tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
CID 133865241
2-Methylpropyl 4-carbamoyl-4-fluoropiperidine-1-carboxylate
CID 163488198
2-Methylpropyl 3,3-difluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 168164769
2-Methylpropyl 4-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 168165595
Tert-butyl 4-(ethylcarbamoyl)-3,3-difluoropiperidine-1-carboxylate
CID 170709260
tert-butyl (4S)-4-(2-amino-2-oxoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 176241848
tert-butyl (4R)-4-(2-amino-2-oxoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 176242448
2,2,2-Trifluoroethyl 4-(1-cyclopropylethylcarbamoyl)piperidine-1-carboxylate
CID 47016949
2,2,2-Trifluoroethyl 4-[1-cyclopropylethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 47020995

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate (CID 9115251) is 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate is NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate?
The InChIKey is BPUKYYPEIJKNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-3-1-6(2-4-14)7(13)15/h6H,1-5H2,(H2,13,15).
What are the key properties of 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate has a molecular weight of 254.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 9115251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).