methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate

C9H12F3NO4S — CID 175012706

IUPACmethyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1(SC)CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO4S/c1-16-6(14)8(18-2)3-4-13(5-8)17-7(15)9(10,11)12/h3-5H2,1-2H3
InChIKeyLNBGOPTZWCKJRH-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.99
Rot. Bonds3

About methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate

methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (PubChem CID 175012706) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
PubChem CID175012706
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Namemethyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1(SC)CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO4S/c1-16-6(14)8(18-2)3-4-13(5-8)17-7(15)9(10,11)12/h3-5H2,1-2H3
InChIKeyLNBGOPTZWCKJRH-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (CID 175012706) is methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is COC(=O)C1(SC)CCN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The InChIKey is LNBGOPTZWCKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-16-6(14)8(18-2)3-4-13(5-8)17-7(15)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is sourced from PubChem (CID 175012706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).