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

C21H21Cl3FNO4S — CID 22870249

IUPAC2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(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/t21-/m1/s1
InChIKeyYUDAASMABHMNCP-OAQYLSRUSA-N
MW508.83 g/mol
LogP4.86
Rot. Bonds7

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

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 22870249) has the molecular formula C21H21Cl3FNO4S and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID22870249
Molecular FormulaC21H21Cl3FNO4S
Molecular Weight508.83 g/mol
Exact Mass507.02
IUPAC Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(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/t21-/m1/s1
InChIKeyYUDAASMABHMNCP-OAQYLSRUSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 22870249) is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is YUDAASMABHMNCP-OAQYLSRUSA-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/t21-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3S)-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-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22870249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).