tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate

C15H27F2NO2 — CID 90328364

IUPACtert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F2NO2/c1-7-11-9-15(16,17)10(3)12(8-2)18(11)13(19)20-14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyBWRNRYZABXDBSM-MCIGGMRASA-N
MW291.38 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate

tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate (PubChem CID 90328364) has the molecular formula C15H27F2NO2 and a molecular weight of 291.38 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate
PubChem CID90328364
Molecular FormulaC15H27F2NO2
Molecular Weight291.38 g/mol
Exact Mass291.20
IUPAC Nametert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F2NO2/c1-7-11-9-15(16,17)10(3)12(8-2)18(11)13(19)20-14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyBWRNRYZABXDBSM-MCIGGMRASA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate
CID 49759148
Tert-butyl 4-(trifluoromethyl)piperidine-1-carboxylate
CID 49759149
4-(2,2-Difluoroethyl)piperidine-1-carboxylic acid tert-butyl ester
CID 54045747
1-Boc-4-(2,2,2-trifluoroethyl)piperidine
CID 91670779
Tert-butyl 4-(2-amino-3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 49761156
Tert-butyl 7,7-difluoro-2-azabicyclo(4.1.0)heptane-2-carboxylate
CID 86775146
Tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 129320026
tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
CID 132938762
tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 134962312
Tert-butyl 4-(2,2-difluorocyclopropyl)piperidine-1-carboxylate
CID 134970056
Tert-butyl 2-(trifluoromethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176437433
Tert-butyl 2-(3,3-difluorocyclobutyl)pyrrolidine-1-carboxylate
CID 178338073

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate (CID 90328364) is tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate is CCC1CC(F)(F)C(C)[C@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate?
The InChIKey is BWRNRYZABXDBSM-MCIGGMRASA-N. The full InChI is InChI=1S/C15H27F2NO2/c1-7-11-9-15(16,17)10(3)12(8-2)18(11)13(19)20-14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate?
tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90328364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).