(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol

C13H19NO4S — CID 102089031

IUPAC(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(S(=O)(=O)Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C13H19NO4S/c1-13(16)7-8-14(12(13)9-15)19(17,18)10-11-5-3-2-4-6-11/h2-6,12,15-16H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyQGRPWPVIHBQXKW-CHWSQXEVSA-N
MW285.36 g/mol
LogP0.33
Rot. Bonds4

About (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol

(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol (PubChem CID 102089031) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol
PubChem CID102089031
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(S(=O)(=O)Cc2ccccc2)[C@@H]1CO
InChIInChI=1S/C13H19NO4S/c1-13(16)7-8-14(12(13)9-15)19(17,18)10-11-5-3-2-4-6-11/h2-6,12,15-16H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyQGRPWPVIHBQXKW-CHWSQXEVSA-N
XLogP0.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol?
The IUPAC name of (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol (CID 102089031) is (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol?
The canonical SMILES for (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol is C[C@@]1(O)CCN(S(=O)(=O)Cc2ccccc2)[C@@H]1CO.
What is the InChIKey of (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol?
The InChIKey is QGRPWPVIHBQXKW-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(16)7-8-14(12(13)9-15)19(17,18)10-11-5-3-2-4-6-11/h2-6,12,15-16H,7-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol?
(2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol has a molecular weight of 285.36 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-benzylsulfonyl-2-(hydroxymethyl)-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 102089031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).