methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

C16H23NO4S — CID 11370783

IUPACmethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-11-16(2,3)10-13(17)9-15(18)21-4/h5-8,13H,9-11H2,1-4H3
InChIKeyRKFQPIBTMLUWHQ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (PubChem CID 11370783) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
PubChem CID11370783
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-11-16(2,3)10-13(17)9-15(18)21-4/h5-8,13H,9-11H2,1-4H3
InChIKeyRKFQPIBTMLUWHQ-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135039084
Methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (CID 11370783) is methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is COC(=O)CC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The InChIKey is RKFQPIBTMLUWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-11-16(2,3)10-13(17)9-15(18)21-4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate has a molecular weight of 325.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 11370783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).