methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C14H14F3NO2S — CID 142488724

IUPACmethyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=S)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO2S/c1-18-7-10(11(12(18)21)13(19)20-2)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyUELIJMBBHNDYQV-GHMZBOCLSA-N
MW317.33 g/mol
LogP2.85
Rot. Bonds2

About methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 142488724) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID142488724
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Namemethyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=S)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO2S/c1-18-7-10(11(12(18)21)13(19)20-2)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyUELIJMBBHNDYQV-GHMZBOCLSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 142488724) is methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1C(=S)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is UELIJMBBHNDYQV-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-18-7-10(11(12(18)21)13(19)20-2)8-3-5-9(6-4-8)14(15,16)17/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 142488724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).