1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C14H26N2O3S — CID 95342506

IUPAC1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCCS(C)(=O)=O
InChIInChI=1S/C14H26N2O3S/c1-12(17)16-10-4-7-14(16)13-6-3-8-15(13)9-5-11-20(2,18)19/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyJSTBYRSMTWHRHU-KGLIPLIRSA-N
MW302.44 g/mol
LogP0.90
Rot. Bonds5

About 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95342506) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95342506
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCCS(C)(=O)=O
InChIInChI=1S/C14H26N2O3S/c1-12(17)16-10-4-7-14(16)13-6-3-8-15(13)9-5-11-20(2,18)19/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyJSTBYRSMTWHRHU-KGLIPLIRSA-N
XLogP0.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339524
1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681509
1-[2-[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 56781703
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776
1-[(2S)-2-[(2S)-1-[(1-hydroxycyclohexyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95305573
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
1-[(2R)-2-[(2S)-1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95613097
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 129426736
[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 63192291
1-[(2R)-2-[(2R)-1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95325300
1-[(2S)-2-[(2S)-1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95325298

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95342506) is 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1[C@H]1CCCN1CCCS(C)(=O)=O.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JSTBYRSMTWHRHU-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-12(17)16-10-4-7-14(16)13-6-3-8-15(13)9-5-11-20(2,18)19/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 302.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).