tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate

C13H21F3N2O4 — CID 178127090

IUPACtert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4/c1-8(17-11(20)22-12(2,3)4)10(19)18-6-5-9(7-18)21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20)/t8-,9?/m1/s1
InChIKeyHMFSLMORHBHHEZ-VEDVMXKPSA-N
MW326.32 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 178127090) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate
PubChem CID178127090
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4/c1-8(17-11(20)22-12(2,3)4)10(19)18-6-5-9(7-18)21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20)/t8-,9?/m1/s1
InChIKeyHMFSLMORHBHHEZ-VEDVMXKPSA-N
XLogP2.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(4S)-3-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]methyl]carbamate
CID 15458250
3-Amino-1-t-butoxycarbonyl-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 15023848
tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 69351773
tert-butyl N-[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 69352818
[(R)-2-((S)-3-fluoropyrrolidin-1-yl)-1-methyl-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 71279860
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
[(R)-2-((R)-3-fluoro-pyrrolidin-1-yl)-1-methyl-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 71280476
tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 78047983
Tert-butyl 3-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 85168921
Methyl 2-(2-(tert-butoxycarbonylamino)-4,4,4-trifluorobutanamido)acetate
CID 86727221
[(R)-2-(2,2-Difluoro-ethyl)-3-oxo-isoxazolidin-4-yl]-carbamic acid tert-butyl ester
CID 86729795
tert-butyl N-[(4R)-3-oxo-2-(2,2,2-trifluoroethyl)isoxazolidin-4-yl]carbamate
CID 86731645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate (CID 178127090) is tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate?
The InChIKey is HMFSLMORHBHHEZ-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-8(17-11(20)22-12(2,3)4)10(19)18-6-5-9(7-18)21-13(14,15)16/h8-9H,5-7H2,1-4H3,(H,17,20)/t8-,9?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 326.32 g/mol, XLogP of 2.04, 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-oxo-1-[3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 178127090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).