methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate

C13H17NO5S — CID 67603271

IUPACmethyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H](C)CN1O
InChIInChI=1S/C13H17NO5S/c1-10-8-13(12(15)19-2,14(16)9-10)20(17,18)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3/t10-,13-/m1/s1
InChIKeySTSRFCIMCHYYKV-ZWNOBZJWSA-N
MW299.35 g/mol
LogP1.06
Rot. Bonds3

About methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate

methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 67603271) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate
PubChem CID67603271
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H](C)CN1O
InChIInChI=1S/C13H17NO5S/c1-10-8-13(12(15)19-2,14(16)9-10)20(17,18)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3/t10-,13-/m1/s1
InChIKeySTSRFCIMCHYYKV-ZWNOBZJWSA-N
XLogP1.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate (CID 67603271) is methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H](C)CN1O.
What is the InChIKey of methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate?
The InChIKey is STSRFCIMCHYYKV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-8-13(12(15)19-2,14(16)9-10)20(17,18)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate?
methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67603271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).