2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate

C15H26F3NO2S — CID 123205887

IUPAC2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2S/c1-4-14(2,3)21-13(20)19-9-5-6-12(19)7-10-22-11-8-15(16,17)18/h12H,4-11H2,1-3H3
InChIKeyKCGXNACTZMIWFC-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.85
Rot. Bonds7

About 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate

2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 123205887) has the molecular formula C15H26F3NO2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID123205887
Molecular FormulaC15H26F3NO2S
Molecular Weight341.44 g/mol
Exact Mass341.16
IUPAC Name2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2S/c1-4-14(2,3)21-13(20)19-9-5-6-12(19)7-10-22-11-8-15(16,17)18/h12H,4-11H2,1-3H3
InChIKeyKCGXNACTZMIWFC-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate
CID 123700144
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate (CID 123205887) is 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F.
What is the InChIKey of 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is KCGXNACTZMIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2S/c1-4-14(2,3)21-13(20)19-9-5-6-12(19)7-10-22-11-8-15(16,17)18/h12H,4-11H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123205887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).