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

C14H23F3N2O4 — CID 178127817

IUPACtert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1C[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-8-6-10(22-14(15,16)17)7-19(8)11(20)9(2)18-12(21)23-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10-/m1/s1
InChIKeyLXKXYSBDSTXNJH-OPRDCNLKSA-N
MW340.34 g/mol
LogP2.43
Rot. Bonds3

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

tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178127817) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178127817
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1C[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-8-6-10(22-14(15,16)17)7-19(8)11(20)9(2)18-12(21)23-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10-/m1/s1
InChIKeyLXKXYSBDSTXNJH-OPRDCNLKSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127720
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
tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
CID 175670759
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
CID 178127782
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
(2R)-2-amino-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)piperidin-1-yl]propan-1-one
CID 178126862
tert-butyl N-[1-[3-(difluoromethoxy)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 175188195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178127817) is tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H]1C[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is LXKXYSBDSTXNJH-OPRDCNLKSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-8-6-10(22-14(15,16)17)7-19(8)11(20)9(2)18-12(21)23-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)/t8-,9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 340.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).