2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate

C25H33NO7S — CID 18464895

IUPAC2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccc(C)c(C)c3)C2)cc(OC)c1OC
InChIInChI=1S/C25H33NO7S/c1-17-7-8-20(13-18(17)2)25(10-12-33-34(6,28)29)9-11-26(16-25)24(27)19-14-21(30-3)23(32-5)22(15-19)31-4/h7-8,13-15H,9-12,16H2,1-6H3
InChIKeyZEPPJLUXJHOXIW-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.48
Rot. Bonds9

About 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 18464895) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID18464895
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccc(C)c(C)c3)C2)cc(OC)c1OC
InChIInChI=1S/C25H33NO7S/c1-17-7-8-20(13-18(17)2)25(10-12-33-34(6,28)29)9-11-26(16-25)24(27)19-14-21(30-3)23(32-5)22(15-19)31-4/h7-8,13-15H,9-12,16H2,1-6H3
InChIKeyZEPPJLUXJHOXIW-UHFFFAOYSA-N
XLogP3.48
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 18464895) is 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is COc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccc(C)c(C)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is ZEPPJLUXJHOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-17-7-8-20(13-18(17)2)25(10-12-33-34(6,28)29)9-11-26(16-25)24(27)19-14-21(30-3)23(32-5)22(15-19)31-4/h7-8,13-15H,9-12,16H2,1-6H3.
What are the key properties of 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 491.61 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 18464895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).