2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone

C16H23NO3S2 — CID 99848007

IUPAC2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](c2ccsc2)CN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C16H23NO3S2/c1-12-7-14(13-3-6-21-10-13)9-17(12)15(18)8-16(4-5-16)11-22(2,19)20/h3,6,10,12,14H,4-5,7-9,11H2,1-2H3/t12-,14+/m1/s1
InChIKeyLKXKADODDXLFNB-OCCSQVGLSA-N
MW341.50 g/mol
LogP2.67
Rot. Bonds5

About 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone

2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone (PubChem CID 99848007) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone
PubChem CID99848007
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](c2ccsc2)CN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C16H23NO3S2/c1-12-7-14(13-3-6-21-10-13)9-17(12)15(18)8-16(4-5-16)11-22(2,19)20/h3,6,10,12,14H,4-5,7-9,11H2,1-2H3/t12-,14+/m1/s1
InChIKeyLKXKADODDXLFNB-OCCSQVGLSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone (CID 99848007) is 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone is C[C@@H]1C[C@H](c2ccsc2)CN1C(=O)CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The InChIKey is LKXKADODDXLFNB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-12-7-14(13-3-6-21-10-13)9-17(12)15(18)8-16(4-5-16)11-22(2,19)20/h3,6,10,12,14H,4-5,7-9,11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone?
2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylsulfonylmethyl)cyclopropyl]-1-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99848007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).