tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate

C16H22F3N3O2 — CID 99906455

IUPACtert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1cncc(C(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-6-5-12(10-22)21(4)13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,5-6,10H2,1-4H3/t12-/m0/s1
InChIKeyCWFIIGKZWCWBIX-LBPRGKRZSA-N
MW345.37 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 99906455) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID99906455
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1cncc(C(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-6-5-12(10-22)21(4)13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,5-6,10H2,1-4H3/t12-/m0/s1
InChIKeyCWFIIGKZWCWBIX-LBPRGKRZSA-N
XLogP3.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161415627
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 99906455) is tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate is CN(c1cncc(C(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CWFIIGKZWCWBIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-6-5-12(10-22)21(4)13-7-11(8-20-9-13)16(17,18)19/h7-9,12H,5-6,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99906455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).