tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

C16H21F3N2O2 — CID 132562193

IUPACtert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-12-8-9-20-13(12)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m1/s1
InChIKeySMOAPJBWYOZCLR-OLZOCXBDSA-N
MW330.35 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 132562193) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID132562193
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-12-8-9-20-13(12)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m1/s1
InChIKeySMOAPJBWYOZCLR-OLZOCXBDSA-N
XLogP3.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
CID 89183765
tert-butyl N-[2-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 84815022
3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 3540131
tert-butyl N-[[2-(4-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 84815325
tert-butyl N-[2-(2-hydroxyphenyl)piperidin-3-yl]carbamate
CID 84815016
benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
CID 158604279
tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 132562193) is tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SMOAPJBWYOZCLR-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-12-8-9-20-13(12)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 330.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 132562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).