methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

C16H23NO4S — CID 177217627

IUPACmethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-13(11-15(18)21-4)9-10-16(17,2)3/h5-8,13H,9-11H2,1-4H3
InChIKeyNDMJLWPQRLWYRR-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (PubChem CID 177217627) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
PubChem CID177217627
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-13(11-15(18)21-4)9-10-16(17,2)3/h5-8,13H,9-11H2,1-4H3
InChIKeyNDMJLWPQRLWYRR-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747501
methyl 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747538
methyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747566
(1R,5S)-methyl 8-methyl-3-(4-(methylsulfonyl)phenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628107
methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747487
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747550
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 25011185
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (CID 177217627) is methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is COC(=O)CC1CCC(C)(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The InChIKey is NDMJLWPQRLWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-5-7-14(8-6-12)22(19,20)17-13(11-15(18)21-4)9-10-16(17,2)3/h5-8,13H,9-11H2,1-4H3.
What are the key properties of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate has a molecular weight of 325.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 177217627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).