2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol

C12H26N2O4S — CID 72892135

IUPAC2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCCCS(=O)(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C12H26N2O4S/c1-3-6-19(17,18)14-8-11(12(9-14)10-16)7-13(2)4-5-15/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZPLDEQSUURULFH-VXGBXAGGSA-N
MW294.42 g/mol
LogP-0.81
Rot. Bonds8

About 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol

2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 72892135) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID72892135
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Name2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCCCS(=O)(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C12H26N2O4S/c1-3-6-19(17,18)14-8-11(12(9-14)10-16)7-13(2)4-5-15/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZPLDEQSUURULFH-VXGBXAGGSA-N
XLogP-0.81
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol (CID 72892135) is 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol is CCCS(=O)(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1.
What is the InChIKey of 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is ZPLDEQSUURULFH-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-3-6-19(17,18)14-8-11(12(9-14)10-16)7-13(2)4-5-15/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 294.42 g/mol, XLogP of -0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(hydroxymethyl)-1-propylsulfonylpyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 72892135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).