tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane

C17H25F3N2O2S — CID 158628843

IUPACtert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCc1cc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)n1.S
InChIInChI=1S/C17H23F3N2O2.H2S/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4;/h7,9,12H,5-6,8,10H2,1-4H3;1H2/t12-;/m1./s1
InChIKeyHYXZCGALVDAFKK-UTONKHPSSA-N
MW378.46 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 158628843) has the molecular formula C17H25F3N2O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID158628843
Molecular FormulaC17H25F3N2O2S
Molecular Weight378.46 g/mol
Exact Mass378.16
IUPAC Nametert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCc1cc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)n1.S
InChIInChI=1S/C17H23F3N2O2.H2S/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4;/h7,9,12H,5-6,8,10H2,1-4H3;1H2/t12-;/m1./s1
InChIKeyHYXZCGALVDAFKK-UTONKHPSSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane (CID 158628843) is tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane is Cc1cc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)n1.S.
What is the InChIKey of tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is HYXZCGALVDAFKK-UTONKHPSSA-N. The full InChI is InChI=1S/C17H23F3N2O2.H2S/c1-11-7-13(9-14(21-11)17(18,19)20)8-12-5-6-22(10-12)15(23)24-16(2,3)4;/h7,9,12H,5-6,8,10H2,1-4H3;1H2/t12-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 378.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 158628843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).