tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate

C11H21NO3S — CID 70884119

IUPACtert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
SMILESCSOCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-16-4/h9H,5-8H2,1-4H3
InChIKeyFYFCFTVHLXKZHC-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70884119) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID70884119
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
SMILESCSOCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-16-4/h9H,5-8H2,1-4H3
InChIKeyFYFCFTVHLXKZHC-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate
CID 175441396
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate (CID 70884119) is tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate is CSOCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FYFCFTVHLXKZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)15-10(13)12-7-5-6-9(12)8-14-16-4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70884119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).