tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C12H19F3N2O3 — CID 135355640

IUPACtert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O3/c1-7-5-8(16-9(18)12(13,14)15)6-17(7)10(19)20-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8+/m0/s1
InChIKeyMAPMXSGOYARROL-JGVFFNPUSA-N
MW296.29 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 135355640) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID135355640
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O3/c1-7-5-8(16-9(18)12(13,14)15)6-17(7)10(19)20-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8+/m0/s1
InChIKeyMAPMXSGOYARROL-JGVFFNPUSA-N
XLogP2.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 53392410
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboperoxoic acid
CID 54518628
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 148834593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 135355640) is tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is MAPMXSGOYARROL-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-7-5-8(16-9(18)12(13,14)15)6-17(7)10(19)20-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135355640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).