ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C23H22FNO4S — CID 10180907

IUPACethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n2c1CCC2
InChIInChI=1S/C23H22FNO4S/c1-3-29-23(26)21-19-5-4-14-25(19)22(16-6-10-17(24)11-7-16)20(21)15-8-12-18(13-9-15)30(2,27)28/h6-13H,3-5,14H2,1-2H3
InChIKeyIFXZLOMLNBJKMY-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.49
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate

ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 10180907) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID10180907
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Nameethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n2c1CCC2
InChIInChI=1S/C23H22FNO4S/c1-3-29-23(26)21-19-5-4-14-25(19)22(16-6-10-17(24)11-7-16)20(21)15-8-12-18(13-9-15)30(2,27)28/h6-13H,3-5,14H2,1-2H3
InChIKeyIFXZLOMLNBJKMY-UHFFFAOYSA-N
XLogP4.49
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 10180907) is ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n2c1CCC2.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is IFXZLOMLNBJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-3-29-23(26)21-19-5-4-14-25(19)22(16-6-10-17(24)11-7-16)20(21)15-8-12-18(13-9-15)30(2,27)28/h6-13H,3-5,14H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 10180907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).