methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate

C24H27NO3S — CID 19378132

IUPACmethyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate
SMILESC=C1C(=O)N(Cc2ccccc2)C(C(C)(C)SCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C24H27NO3S/c1-17-20(23(27)28-4)21(24(2,3)29-16-19-13-9-6-10-14-19)25(22(17)26)15-18-11-7-5-8-12-18/h5-14,20-21H,1,15-16H2,2-4H3
InChIKeyXIWDDXKWZVHKEY-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.45
Rot. Bonds7

About methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate

methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate (PubChem CID 19378132) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate
PubChem CID19378132
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Namemethyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate
SMILESC=C1C(=O)N(Cc2ccccc2)C(C(C)(C)SCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C24H27NO3S/c1-17-20(23(27)28-4)21(24(2,3)29-16-19-13-9-6-10-14-19)25(22(17)26)15-18-11-7-5-8-12-18/h5-14,20-21H,1,15-16H2,2-4H3
InChIKeyXIWDDXKWZVHKEY-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate (CID 19378132) is methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate is C=C1C(=O)N(Cc2ccccc2)C(C(C)(C)SCc2ccccc2)C1C(=O)OC.
What is the InChIKey of methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XIWDDXKWZVHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-17-20(23(27)28-4)21(24(2,3)29-16-19-13-9-6-10-14-19)25(22(17)26)15-18-11-7-5-8-12-18/h5-14,20-21H,1,15-16H2,2-4H3.
What are the key properties of methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate?
methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(2-benzylsulfanylpropan-2-yl)-4-methylidene-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 19378132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).