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

C22H25ClFNO4S — CID 19970099

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-16-6-8-17(9-7-16)22(11-13-29-30(2,27)28)10-12-25(15-22)21(26)14-18-19(23)4-3-5-20(18)24/h3-9H,10-15H2,1-2H3
InChIKeyAFWYUDQIORFOMI-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.87
Rot. Bonds7

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

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970099) has the molecular formula C22H25ClFNO4S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970099
Molecular FormulaC22H25ClFNO4S
Molecular Weight453.96 g/mol
Exact Mass453.12
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-16-6-8-17(9-7-16)22(11-13-29-30(2,27)28)10-12-25(15-22)21(26)14-18-19(23)4-3-5-20(18)24/h3-9H,10-15H2,1-2H3
InChIKeyAFWYUDQIORFOMI-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.87
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-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970099) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is Cc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is AFWYUDQIORFOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4S/c1-16-6-8-17(9-7-16)22(11-13-29-30(2,27)28)10-12-25(15-22)21(26)14-18-19(23)4-3-5-20(18)24/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 453.96 g/mol, XLogP of 3.87, 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-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).