tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H19F3N2O2 — CID 124634412

IUPACtert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@]1(N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-7-5-16(8(17)18-9(2,3)4)6-10(7,15)11(12,13)14/h7H,5-6,15H2,1-4H3/t7-,10+/m0/s1
InChIKeyUMTQDQVOKFJESQ-OIBJUYFYSA-N
MW268.28 g/mol
LogP2.13
Rot. Bonds

About tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 124634412) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID124634412
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@]1(N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-7-5-16(8(17)18-9(2,3)4)6-10(7,15)11(12,13)14/h7H,5-6,15H2,1-4H3/t7-,10+/m0/s1
InChIKeyUMTQDQVOKFJESQ-OIBJUYFYSA-N
XLogP2.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
tert-butyl (3R,4S)-3-amino-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634407
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 124643598
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 124634412) is tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@]1(N)C(F)(F)F.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is UMTQDQVOKFJESQ-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-7-5-16(8(17)18-9(2,3)4)6-10(7,15)11(12,13)14/h7H,5-6,15H2,1-4H3/t7-,10+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124634412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).