tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate

C12H21F3N2O3 — CID 175670759

IUPACtert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
SMILESCNC[C@@H]1C[C@H](OC(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(18)17-7-9(19-12(13,14)15)5-8(17)6-16-4/h8-9,16H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyCTOMBHCNJCYRAW-IUCAKERBSA-N
MW298.31 g/mol
LogP2.12
Rot. Bonds3

About tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate (PubChem CID 175670759) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
PubChem CID175670759
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Nametert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
SMILESCNC[C@@H]1C[C@H](OC(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(18)17-7-9(19-12(13,14)15)5-8(17)6-16-4/h8-9,16H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyCTOMBHCNJCYRAW-IUCAKERBSA-N
XLogP2.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
CID 146049042
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl N-[(2R)-1-[(2R,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127817
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate (CID 175670759) is tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate is CNC[C@@H]1C[C@H](OC(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The InChIKey is CTOMBHCNJCYRAW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(18)17-7-9(19-12(13,14)15)5-8(17)6-16-4/h8-9,16H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate has a molecular weight of 298.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175670759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).