methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

C17H23NO5S2 — CID 86264267

IUPACmethyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23NO5S2/c1-23-17(20)12-24-14-9-10-18(11-14)16(19)8-5-13-3-6-15(7-4-13)25(2,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyFSXGQWRJHWGBTG-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264267) has the molecular formula C17H23NO5S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264267
Molecular FormulaC17H23NO5S2
Molecular Weight385.51 g/mol
Exact Mass385.10
IUPAC Namemethyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23NO5S2/c1-23-17(20)12-24-14-9-10-18(11-14)16(19)8-5-13-3-6-15(7-4-13)25(2,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyFSXGQWRJHWGBTG-UHFFFAOYSA-N
XLogP1.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264267) is methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is FSXGQWRJHWGBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S2/c1-23-17(20)12-24-14-9-10-18(11-14)16(19)8-5-13-3-6-15(7-4-13)25(2,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3.
What are the key properties of methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 385.51 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).