tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate

C16H29NO3S — CID 71116070

IUPACtert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-5-6-7-8-11-21-12-13-9-10-14(18)17(13)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3
InChIKeyLDYDFIHLVLNYPJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 71116070) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID71116070
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-5-6-7-8-11-21-12-13-9-10-14(18)17(13)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3
InChIKeyLDYDFIHLVLNYPJ-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 54.23
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-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (CID 71116070) is tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is CCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is LDYDFIHLVLNYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-5-6-7-8-11-21-12-13-9-10-14(18)17(13)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 315.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hexylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 71116070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).