tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C13H23NO4S — CID 123838779

IUPACtert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCS(=O)OC1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)17-12(15)14-7-9-5-11(18-19(4)16)6-10(9)8-14/h9-11H,5-8H2,1-4H3
InChIKeyKTZFQSBCJPIEJT-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 123838779) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID123838779
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCS(=O)OC1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H23NO4S/c1-13(2,3)17-12(15)14-7-9-5-11(18-19(4)16)6-10(9)8-14/h9-11H,5-8H2,1-4H3
InChIKeyKTZFQSBCJPIEJT-UHFFFAOYSA-N
XLogP1.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 123838779) is tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CS(=O)OC1CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is KTZFQSBCJPIEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2,3)17-12(15)14-7-9-5-11(18-19(4)16)6-10(9)8-14/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methylsulfinyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 123838779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).