2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate

C21H21Cl3FNO4S — CID 19970050

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H21Cl3FNO4S/c1-31(28,29)30-10-8-21(14-5-6-17(23)18(24)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyYUDAASMABHMNCP-UHFFFAOYSA-N
MW508.83 g/mol
LogP4.86
Rot. Bonds7

About 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970050) has the molecular formula C21H21Cl3FNO4S and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970050
Molecular FormulaC21H21Cl3FNO4S
Molecular Weight508.83 g/mol
Exact Mass507.02
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H21Cl3FNO4S/c1-31(28,29)30-10-8-21(14-5-6-17(23)18(24)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyYUDAASMABHMNCP-UHFFFAOYSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-Dichlorophenyl)-1-[3,5-bis(trifluoromethyl)benzyl]-4-[2-(mesyloxy)ethyl]pyrrolidin-2-one
CID 11261695
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970032
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970056
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970063
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970079
2-[3-[3,4-Bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970085
2-[3-[3,4-Bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970093
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970099
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970108
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970110
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970140
2-[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866176

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970050) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is YUDAASMABHMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3FNO4S/c1-31(28,29)30-10-8-21(14-5-6-17(23)18(24)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 508.83 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).