tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate

C13H23NO3S — CID 71116032

IUPACtert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyAEJYYCYVDMIJTH-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71116032) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID71116032
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyAEJYYCYVDMIJTH-UHFFFAOYSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 71116032) is tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate is CCCSCC1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is AEJYYCYVDMIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71116032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).