2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate

C21H22Cl2FNO4S — CID 22870250

IUPAC2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2cccc(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H22Cl2FNO4S/c1-30(27,28)29-11-9-21(15-4-2-5-16(22)12-15)8-10-25(14-21)20(26)13-17-18(23)6-3-7-19(17)24/h2-7,12H,8-11,13-14H2,1H3/t21-/m1/s1
InChIKeyQVOFSKAHIRJFIW-OAQYLSRUSA-N
MW474.38 g/mol
LogP4.21
Rot. Bonds7

About 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 22870250) has the molecular formula C21H22Cl2FNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID22870250
Molecular FormulaC21H22Cl2FNO4S
Molecular Weight474.38 g/mol
Exact Mass473.06
IUPAC Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2cccc(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H22Cl2FNO4S/c1-30(27,28)29-11-9-21(15-4-2-5-16(22)12-15)8-10-25(14-21)20(26)13-17-18(23)6-3-7-19(17)24/h2-7,12H,8-11,13-14H2,1H3/t21-/m1/s1
InChIKeyQVOFSKAHIRJFIW-OAQYLSRUSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970050
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-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970068
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-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970081
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 22870250) is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2cccc(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is QVOFSKAHIRJFIW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22Cl2FNO4S/c1-30(27,28)29-11-9-21(15-4-2-5-16(22)12-15)8-10-25(14-21)20(26)13-17-18(23)6-3-7-19(17)24/h2-7,12H,8-11,13-14H2,1H3/t21-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 474.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22870250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).