methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate

C16H23NO4S — CID 162403831

IUPACmethyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-13-6-8-15(9-7-13)22(19,20)17-11-10-14(12-17)4-3-5-16(18)21-2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1
InChIKeyJDEFADYNNQFZPM-CQSZACIVSA-N
MW325.43 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate

methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate (PubChem CID 162403831) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
PubChem CID162403831
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-13-6-8-15(9-7-13)22(19,20)17-11-10-14(12-17)4-3-5-16(18)21-2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1
InChIKeyJDEFADYNNQFZPM-CQSZACIVSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
3-(4-(Piperidine-1-sulfonyl)phenyl)propanoic acid
CID 3681498
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
N-Tosyl-l-proline methyl ester
CID 6542883
6-[Methyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 236037
6-[(p-Tolylsulfonyl)amino]hexanoic acid methyl ester
CID 8403554
3-[4-(Azepane-1-sulfonyl)phenyl]propanoic acid
CID 2554519
3-[4-(diethylsulfamoyl)phenyl]propanoic Acid
CID 7130659
Methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
3-{1-[(4-Methylphenyl)sulfonyl]-4-piperidyl}propanoic acid
CID 56687224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate (CID 162403831) is methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate is COC(=O)CCC[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The InChIKey is JDEFADYNNQFZPM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-6-8-15(9-7-13)22(19,20)17-11-10-14(12-17)4-3-5-16(18)21-2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate has a molecular weight of 325.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate is sourced from PubChem (CID 162403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).