tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C14H23F3N2O3 — CID 178127720

IUPACtert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C14H23F3N2O3/c1-8-6-10(14(15,16)17)7-19(8)11(20)9(2)18-12(21)22-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9+,10+/m0/s1
InChIKeyPTSGAUBTZALAIZ-IVZWLZJFSA-N
MW324.34 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178127720) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178127720
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C14H23F3N2O3/c1-8-6-10(14(15,16)17)7-19(8)11(20)9(2)18-12(21)22-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9+,10+/m0/s1
InChIKeyPTSGAUBTZALAIZ-IVZWLZJFSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127817
tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 178127071
tert-butyl N-[(2R)-1-[(2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178126916
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
CID 156835510
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] 2,3,6,6-tetramethylbicyclo[3.1.1]heptane-2-carboxylate
CID 178032551
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178127720) is tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C(F)(F)F)C[C@@H]1C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is PTSGAUBTZALAIZ-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-8-6-10(14(15,16)17)7-19(8)11(20)9(2)18-12(21)22-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9+,10+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178127720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).