methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate

C15H21NO5S — CID 54075964

IUPACmethyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)c(CO)c1C
InChIInChI=1S/C15H21NO5S/c1-10-6-7-14(11(2)12(10)9-17)22(19,20)16-8-4-5-13(16)15(18)21-3/h6-7,13,17H,4-5,8-9H2,1-3H3/t13-/m0/s1
InChIKeyMJRILCYGCCTHRI-ZDUSSCGKSA-N
MW327.40 g/mol
LogP1.12
Rot. Bonds4

About methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 54075964) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID54075964
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)c(CO)c1C
InChIInChI=1S/C15H21NO5S/c1-10-6-7-14(11(2)12(10)9-17)22(19,20)16-8-4-5-13(16)15(18)21-3/h6-7,13,17H,4-5,8-9H2,1-3H3/t13-/m0/s1
InChIKeyMJRILCYGCCTHRI-ZDUSSCGKSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate (CID 54075964) is methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)c(CO)c1C.
What is the InChIKey of methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MJRILCYGCCTHRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10-6-7-14(11(2)12(10)9-17)22(19,20)16-8-4-5-13(16)15(18)21-3/h6-7,13,17H,4-5,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54075964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).