2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

C16H19N3O3S — CID 110203292

IUPAC2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESCS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C16H19N3O3S/c1-23(20,21)19-10-13(12-22-14-5-4-7-17-9-14)15(11-19)16-6-2-3-8-18-16/h2-9,13,15H,10-12H2,1H3/t13-,15+/m0/s1
InChIKeySQRWBNIRNHJOCP-DZGCQCFKSA-N
MW333.41 g/mol
LogP1.53
Rot. Bonds5

About 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 110203292) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID110203292
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESCS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C16H19N3O3S/c1-23(20,21)19-10-13(12-22-14-5-4-7-17-9-14)15(11-19)16-6-2-3-8-18-16/h2-9,13,15H,10-12H2,1H3/t13-,15+/m0/s1
InChIKeySQRWBNIRNHJOCP-DZGCQCFKSA-N
XLogP1.53
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (CID 110203292) is 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is CS(=O)(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1.
What is the InChIKey of 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is SQRWBNIRNHJOCP-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-23(20,21)19-10-13(12-22-14-5-4-7-17-9-14)15(11-19)16-6-2-3-8-18-16/h2-9,13,15H,10-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 333.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-methylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 110203292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).