methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate

C21H23NO2S — CID 67030849

IUPACmethyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
SMILESC=CCSC1(c2ccc(-c3ccccc3)cc2)CNC(C(=O)OC)C1
InChIInChI=1S/C21H23NO2S/c1-3-13-25-21(14-19(22-15-21)20(23)24-2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h3-12,19,22H,1,13-15H2,2H3
InChIKeyLLHDWDMMAJHSEG-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.00
Rot. Bonds6

About methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate

methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate (PubChem CID 67030849) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
PubChem CID67030849
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Namemethyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
SMILESC=CCSC1(c2ccc(-c3ccccc3)cc2)CNC(C(=O)OC)C1
InChIInChI=1S/C21H23NO2S/c1-3-13-25-21(14-19(22-15-21)20(23)24-2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h3-12,19,22H,1,13-15H2,2H3
InChIKeyLLHDWDMMAJHSEG-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate (CID 67030849) is methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate is C=CCSC1(c2ccc(-c3ccccc3)cc2)CNC(C(=O)OC)C1.
What is the InChIKey of methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is LLHDWDMMAJHSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-3-13-25-21(14-19(22-15-21)20(23)24-2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h3-12,19,22H,1,13-15H2,2H3.
What are the key properties of methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67030849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).