benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

C25H24FNO3S — CID 134374258

IUPACbenzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2(S(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H24FNO3S/c1-19-7-9-21(10-8-19)25(31(29)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)30-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3
InChIKeyJMTGGFPDDVUMGW-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.18
Rot. Bonds5

About benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 134374258) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID134374258
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Namebenzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2(S(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H24FNO3S/c1-19-7-9-21(10-8-19)25(31(29)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)30-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3
InChIKeyJMTGGFPDDVUMGW-UHFFFAOYSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (CID 134374258) is benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccc(C2(S(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is JMTGGFPDDVUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-19-7-9-21(10-8-19)25(31(29)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)30-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3.
What are the key properties of benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134374258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).