tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C23H26F3NO2 — CID 46210506

IUPACtert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO2/c1-22(2,3)29-21(28)27-14-13-19(17-7-5-4-6-8-17)20(27)15-16-9-11-18(12-10-16)23(24,25)26/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyYWVMOKBRFYCLKI-PMACEKPBSA-N
MW405.46 g/mol
LogP6.04
Rot. Bonds3

About tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 46210506) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID46210506
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Nametert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO2/c1-22(2,3)29-21(28)27-14-13-19(17-7-5-4-6-8-17)20(27)15-16-9-11-18(12-10-16)23(24,25)26/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyYWVMOKBRFYCLKI-PMACEKPBSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
(3aR, 7R,7aR)-2-t-butoxycarbonyl-4,4-diphenyl-7-fluoroperhydroisoindole
CID 54399787
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
tert-butyl 4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 46210506) is tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YWVMOKBRFYCLKI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-22(2,3)29-21(28)27-14-13-19(17-7-5-4-6-8-17)20(27)15-16-9-11-18(12-10-16)23(24,25)26/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46210506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).