tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate

C16H21NO2S — CID 500301

IUPACtert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)13-9-10-14(20)17(13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyYYJIVJFCPCPWEX-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate

tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 500301) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID500301
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nametert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)13-9-10-14(20)17(13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyYYJIVJFCPCPWEX-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate (CID 500301) is tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is YYJIVJFCPCPWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)19-15(18)13-9-10-14(20)17(13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate?
tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 500301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).