methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate

C16H19NO3S — CID 100975932

IUPACmethyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESC=CC1CN(Cc2ccc(OC)cc2)C(=S)C1C(=O)OC
InChIInChI=1S/C16H19NO3S/c1-4-12-10-17(15(21)14(12)16(18)20-3)9-11-5-7-13(19-2)8-6-11/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyJRIKMBPMHKRAGK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.43
Rot. Bonds5

About methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate

methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate (PubChem CID 100975932) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate
PubChem CID100975932
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESC=CC1CN(Cc2ccc(OC)cc2)C(=S)C1C(=O)OC
InChIInChI=1S/C16H19NO3S/c1-4-12-10-17(15(21)14(12)16(18)20-3)9-11-5-7-13(19-2)8-6-11/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyJRIKMBPMHKRAGK-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate (CID 100975932) is methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate is C=CC1CN(Cc2ccc(OC)cc2)C(=S)C1C(=O)OC.
What is the InChIKey of methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate?
The InChIKey is JRIKMBPMHKRAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-12-10-17(15(21)14(12)16(18)20-3)9-11-5-7-13(19-2)8-6-11/h4-8,12,14H,1,9-10H2,2-3H3.
What are the key properties of methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate?
methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate is sourced from PubChem (CID 100975932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).