methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate

C11H21NO4S2 — CID 99873589

IUPACmethyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C11H21NO4S2/c1-9(2)8-18(14,15)12-5-4-10(6-12)17-7-11(13)16-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyMINPDIAYCGKMOU-JTQLQIEISA-N
MW295.43 g/mol
LogP0.95
Rot. Bonds6

About methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99873589) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99873589
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C11H21NO4S2/c1-9(2)8-18(14,15)12-5-4-10(6-12)17-7-11(13)16-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyMINPDIAYCGKMOU-JTQLQIEISA-N
XLogP0.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99873589) is methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is MINPDIAYCGKMOU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-9(2)8-18(14,15)12-5-4-10(6-12)17-7-11(13)16-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 295.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99873589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).