tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate

C13H21F3N2O3 — CID 129054391

IUPACtert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-6-4-5-9(7-18)10(19)17-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyWNHSALDISNJPEG-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 129054391) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
PubChem CID129054391
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-6-4-5-9(7-18)10(19)17-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyWNHSALDISNJPEG-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(piperidine-3-carbonyl)piperazine-1-carboxylate
CID 45791931
3-Carbamoyl-piperidine-1-carboxylic acid tert-butyl ester
CID 14661895
Tert-butyl 3-(aminomethyl)-4,4-difluoropiperidine-1-carboxylate
CID 67373803
Tert-butyl 5-oxo-2,6-diazaspiro(3.5)nonane-2-carboxylate
CID 137949354
Methyl 3-(methylcarbamoyl)piperidine-1-carboxylate
CID 72023059
Tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 97172247
1-Piperidinecarboxylic acid, 3-[(methoxymethylamino)carbonyl]-, 1,1-dimethylethyl ester
CID 54772388
Ethyl 3-(propan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 47022655
N-propyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 54595659
Tert-butyl 4-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 60595624
1-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71988718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate (CID 129054391) is tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is WNHSALDISNJPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-6-4-5-9(7-18)10(19)17-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 129054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).