2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate

C23H29NO9S2 — CID 18464771

IUPAC2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccccc3)C2)cc(OC)c1OS(C)(=O)=O
InChIInChI=1S/C23H29NO9S2/c1-30-19-14-17(15-20(31-2)21(19)33-35(4,28)29)22(25)24-12-10-23(16-24,11-13-32-34(3,26)27)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyBLWXHQXPEYFGLQ-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.19
Rot. Bonds10

About 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate

2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 18464771) has the molecular formula C23H29NO9S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID18464771
Molecular FormulaC23H29NO9S2
Molecular Weight527.62 g/mol
Exact Mass527.13
IUPAC Name2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccccc3)C2)cc(OC)c1OS(C)(=O)=O
InChIInChI=1S/C23H29NO9S2/c1-30-19-14-17(15-20(31-2)21(19)33-35(4,28)29)22(25)24-12-10-23(16-24,11-13-32-34(3,26)27)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyBLWXHQXPEYFGLQ-UHFFFAOYSA-N
XLogP2.19
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895
[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333438
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 86753243
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
CID 22866201
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
2-[3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970124
2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 54171643
2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 15392024
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate
CID 18465048

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate (CID 18464771) is 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate is COc1cc(C(=O)N2CCC(CCOS(C)(=O)=O)(c3ccccc3)C2)cc(OC)c1OS(C)(=O)=O.
What is the InChIKey of 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is BLWXHQXPEYFGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO9S2/c1-30-19-14-17(15-20(31-2)21(19)33-35(4,28)29)22(25)24-12-10-23(16-24,11-13-32-34(3,26)27)18-8-6-5-7-9-18/h5-9,14-15H,10-13,16H2,1-4H3.
What are the key properties of 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 527.62 g/mol, XLogP of 2.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 18464771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).