ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H19NO5S — CID 10470830

IUPACethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-14(17)13-8-11(16)9-15(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13,16H,3,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyCZAUMAMCRWLIQO-DGCLKSJQSA-N
MW313.38 g/mol
LogP0.68
Rot. Bonds4

About ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 10470830) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID10470830
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-14(17)13-8-11(16)9-15(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13,16H,3,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyCZAUMAMCRWLIQO-DGCLKSJQSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 10470830) is ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CZAUMAMCRWLIQO-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-14(17)13-8-11(16)9-15(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13,16H,3,8-9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).