2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

C23H27ClFNO4S — CID 19970108

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C)c(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C23H27ClFNO4S/c1-16-7-8-17(2)19(13-16)23(10-12-30-31(3,28)29)9-11-26(15-23)22(27)14-18-20(24)5-4-6-21(18)25/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeySDNAXLYJKANETJ-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.18
Rot. Bonds7

About 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970108) has the molecular formula C23H27ClFNO4S and a molecular weight of 467.99 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970108
Molecular FormulaC23H27ClFNO4S
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C)c(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C23H27ClFNO4S/c1-16-7-8-17(2)19(13-16)23(10-12-30-31(3,28)29)9-11-26(15-23)22(27)14-18-20(24)5-4-6-21(18)25/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeySDNAXLYJKANETJ-UHFFFAOYSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.18
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-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970108) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is Cc1ccc(C)c(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3c(F)cccc3Cl)C2)c1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is SDNAXLYJKANETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO4S/c1-16-7-8-17(2)19(13-16)23(10-12-30-31(3,28)29)9-11-26(15-23)22(27)14-18-20(24)5-4-6-21(18)25/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 467.99 g/mol, XLogP of 4.18, 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-(2,5-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).