4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine

C13H20N2O3S — CID 97470819

IUPAC4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine
SMILESCCS(=O)(=O)N1CC[C@H](OC)[C@@H]1Cc1ccncc1
InChIInChI=1S/C13H20N2O3S/c1-3-19(16,17)15-9-6-13(18-2)12(15)10-11-4-7-14-8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyAQEVCIGWQGPOBF-STQMWFEESA-N
MW284.38 g/mol
LogP1.06
Rot. Bonds5

About 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine

4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470819) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine
PubChem CID97470819
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine
SMILESCCS(=O)(=O)N1CC[C@H](OC)[C@@H]1Cc1ccncc1
InChIInChI=1S/C13H20N2O3S/c1-3-19(16,17)15-9-6-13(18-2)12(15)10-11-4-7-14-8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyAQEVCIGWQGPOBF-STQMWFEESA-N
XLogP1.06
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine (CID 97470819) is 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine is CCS(=O)(=O)N1CC[C@H](OC)[C@@H]1Cc1ccncc1.
What is the InChIKey of 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine?
The InChIKey is AQEVCIGWQGPOBF-STQMWFEESA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-19(16,17)15-9-6-13(18-2)12(15)10-11-4-7-14-8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine?
4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine has a molecular weight of 284.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-1-ethylsulfonyl-3-methoxypyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).