(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide

C16H24N2O3S — CID 51359567

IUPAC(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
SMILESC[C@@H]1CCCN1[C@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-13-6-5-9-18(13)16-12-22(19,20)17-15(16)11-21-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyKARHUOHZBUGKFG-BMFZPTHFSA-N
MW324.45 g/mol
LogP1.36
Rot. Bonds5

About (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide

(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359567) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359567
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
SMILESC[C@@H]1CCCN1[C@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-13-6-5-9-18(13)16-12-22(19,20)17-15(16)11-21-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyKARHUOHZBUGKFG-BMFZPTHFSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide (CID 51359567) is (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide is C[C@@H]1CCCN1[C@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1.
What is the InChIKey of (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is KARHUOHZBUGKFG-BMFZPTHFSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-6-5-9-18(13)16-12-22(19,20)17-15(16)11-21-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
(3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 324.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2R)-2-methylpyrrolidin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).