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

C21H21ClF3NO4S — CID 19970056

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H21ClF3NO4S/c1-31(28,29)30-10-8-21(14-5-6-18(24)19(25)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-17(15)23/h2-6,11H,7-10,12-13H2,1H3
InChIKeyGSEMZYWHBYKRTB-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.84
Rot. Bonds7

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

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970056) has the molecular formula C21H21ClF3NO4S and a molecular weight of 475.92 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970056
Molecular FormulaC21H21ClF3NO4S
Molecular Weight475.92 g/mol
Exact Mass475.08
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C21H21ClF3NO4S/c1-31(28,29)30-10-8-21(14-5-6-18(24)19(25)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-17(15)23/h2-6,11H,7-10,12-13H2,1H3
InChIKeyGSEMZYWHBYKRTB-UHFFFAOYSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.84
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-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970056) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is GSEMZYWHBYKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4S/c1-31(28,29)30-10-8-21(14-5-6-18(24)19(25)11-14)7-9-26(13-21)20(27)12-15-16(22)3-2-4-17(15)23/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-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 475.92 g/mol, XLogP of 3.84, 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-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).