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

C13H17NO6S — CID 67602322

IUPACmethyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@@H](OC)CN1O
InChIInChI=1S/C13H17NO6S/c1-19-10-8-13(12(15)20-2,14(16)9-10)21(17,18)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyDTFXYPZPWNWJPN-MFKMUULPSA-N
MW315.35 g/mol
LogP0.44
Rot. Bonds4

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

methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate (PubChem CID 67602322) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
PubChem CID67602322
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namemethyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@@H](OC)CN1O
InChIInChI=1S/C13H17NO6S/c1-19-10-8-13(12(15)20-2,14(16)9-10)21(17,18)11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyDTFXYPZPWNWJPN-MFKMUULPSA-N
XLogP0.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-1-Benzenesulfonyl-4-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 18445902
4-Benzenesulfonyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylic acid methyl ester
CID 44569062
1-Benzenesulfonyl-4-methanesulfonyloxy-pyrrolidine-2-carboxylic acid methyl ester
CID 44569040
methyl (2R,4R)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 18638491
methyl (2R,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 18638496
methyl (2R,4S)-1-(benzenesulfonyl)-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 53802578
methyl (2R)-1-hydroxy-2-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 53924741
N-(benzenesulfonyl)-cis-4-(methanesulfonyloxy)-proline, methyl ester
CID 58825077
(2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylic acid
CID 67602608
methyl (2R,4R)-2-(benzenesulfonyl)-1-(ethoxymethoxy)-4-methoxypyrrolidine-2-carboxylate
CID 67603207
methyl (2R,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methylpyrrolidine-2-carboxylate
CID 67603271
methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate
CID 67603289

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate (CID 67602322) is methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@@H](OC)CN1O.
What is the InChIKey of methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is DTFXYPZPWNWJPN-MFKMUULPSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-10-8-13(12(15)20-2,14(16)9-10)21(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 (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67602322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).