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

C25H31ClFNO4S — CID 19970110

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C25H31ClFNO4S/c1-4-18-9-10-20(15-19(18)5-2)25(12-14-32-33(3,30)31)11-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3
InChIKeyNVMSLWRIJZGELE-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.68
Rot. Bonds9

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

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970110) has the molecular formula C25H31ClFNO4S and a molecular weight of 496.04 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970110
Molecular FormulaC25H31ClFNO4S
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C25H31ClFNO4S/c1-4-18-9-10-20(15-19(18)5-2)25(12-14-32-33(3,30)31)11-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3
InChIKeyNVMSLWRIJZGELE-UHFFFAOYSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.68
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-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970110) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is NVMSLWRIJZGELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO4S/c1-4-18-9-10-20(15-19(18)5-2)25(12-14-32-33(3,30)31)11-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3.
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 496.04 g/mol, XLogP of 4.68, 9 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-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).