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

C22H41NO3S — CID 71116020

IUPACtert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-17-27-18-19-15-16-20(24)23(19)21(25)26-22(2,3)4/h19H,5-18H2,1-4H3
InChIKeyQTHOWLRIRVCBPS-UHFFFAOYSA-N
MW399.64 g/mol
LogP6.57
Rot. Bonds13

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

tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 71116020) has the molecular formula C22H41NO3S and a molecular weight of 399.64 g/mol. Its IUPAC name is tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID71116020
Molecular FormulaC22H41NO3S
Molecular Weight399.64 g/mol
Exact Mass399.28
IUPAC Nametert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-17-27-18-19-15-16-20(24)23(19)21(25)26-22(2,3)4/h19H,5-18H2,1-4H3
InChIKeyQTHOWLRIRVCBPS-UHFFFAOYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 56.57
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-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (CID 71116020) is tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is CCCCCCCCCCCCSCC1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is QTHOWLRIRVCBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-17-27-18-19-15-16-20(24)23(19)21(25)26-22(2,3)4/h19H,5-18H2,1-4H3.
What are the key properties of tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 399.64 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 71116020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).