tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C18H23F3N2O3 — CID 70053161

IUPACtert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-8-14(23)15(24)22-11-12-6-4-7-13(10-12)18(19,20)21/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyZMBZDOAPORHQOE-CQSZACIVSA-N
MW372.39 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70053161) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID70053161
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-8-14(23)15(24)22-11-12-6-4-7-13(10-12)18(19,20)21/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyZMBZDOAPORHQOE-CQSZACIVSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 46404764
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
1-(2,2-dimethylpropanoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55780067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 70053161) is tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZMBZDOAPORHQOE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-8-14(23)15(24)22-11-12-6-4-7-13(10-12)18(19,20)21/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70053161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).