tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate

C17H23NO3S — CID 10892603

IUPACtert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1CSCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-17(2,3)21-16(20)18-14(9-10-15(18)19)12-22-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYKAGWDCLZRKXSW-CQSZACIVSA-N
MW321.44 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 10892603) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID10892603
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nametert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1CSCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-17(2,3)21-16(20)18-14(9-10-15(18)19)12-22-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYKAGWDCLZRKXSW-CQSZACIVSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate (CID 10892603) is tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1CSCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is YKAGWDCLZRKXSW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-17(2,3)21-16(20)18-14(9-10-15(18)19)12-22-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 10892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).