tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate

C16H26F3NO2 — CID 134962312

IUPACtert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H26F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h11-13H,4-10H2,1-3H3/t11?,12?,13-/m0/s1
InChIKeyYJSRMQWCVPZJNZ-BPCQOVAHSA-N
MW321.38 g/mol
LogP4.75
Rot. Bonds1

About tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 134962312) has the molecular formula C16H26F3NO2 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
PubChem CID134962312
Molecular FormulaC16H26F3NO2
Molecular Weight321.38 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H26F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h11-13H,4-10H2,1-3H3/t11?,12?,13-/m0/s1
InChIKeyYJSRMQWCVPZJNZ-BPCQOVAHSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-(cyclohexylmethyl)-4-fluoropyrrolidine-1-carboxylate
CID 132938762
tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 134962504
Tert-butyl 3-(4,4,4-trifluorobutyl)pyrrolidine-1-carboxylate
CID 138971850
Tert-butyl 2-methyl-1-azaspiro[4.5]decane-1-carboxylate
CID 90383966
tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 59458527
Tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67505881
2,2,2-Trifluoroethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823739
Trifluoromethyl 2-ethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 70823742
Tert-butyl 4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 72290890
tert-Butyl (R)-2-(7,7,8,8,8-pentafluorooctyl)pyrrolidine-1-carboxylate
CID 86666686
tert-butyl (2R)-2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate
CID 88544086
tert-butyl (2S)-2,6-diethyl-4,4-difluoro-3-methylpiperidine-1-carboxylate
CID 90328364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate (CID 134962312) is tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is YJSRMQWCVPZJNZ-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H26F3NO2/c1-15(2,3)22-14(21)20-10-4-5-13(20)11-6-8-12(9-7-11)16(17,18)19/h11-13H,4-10H2,1-3H3/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134962312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).