methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate

C16H19NO2S — CID 11140801

IUPACmethyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)C1=S
InChIInChI=1S/C16H19NO2S/c1-3-7-13-10-14(16(18)19-2)17(15(13)20)11-12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+/m1/s1
InChIKeyZESNAWYURNMXKK-KGLIPLIRSA-N
MW289.40 g/mol
LogP2.95
Rot. Bonds5

About methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate

methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 11140801) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID11140801
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)C1=S
InChIInChI=1S/C16H19NO2S/c1-3-7-13-10-14(16(18)19-2)17(15(13)20)11-12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+/m1/s1
InChIKeyZESNAWYURNMXKK-KGLIPLIRSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate (CID 11140801) is methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate is C=CC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)C1=S.
What is the InChIKey of methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is ZESNAWYURNMXKK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-7-13-10-14(16(18)19-2)17(15(13)20)11-12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate?
methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 11140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).