methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C13H15NO3S — CID 134965061

IUPACmethyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C13H15NO3S/c1-17-13(16)11-7-4-5-8(15)10(7)12(14-11)9-3-2-6-18-9/h2-3,6-7,10-12,14H,4-5H2,1H3/t7-,10-,11+,12+/m1/s1
InChIKeyCUPLJHOVFLAIBR-HNXYORABSA-N
MW265.33 g/mol
LogP1.53
Rot. Bonds2

About methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 134965061) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID134965061
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C13H15NO3S/c1-17-13(16)11-7-4-5-8(15)10(7)12(14-11)9-3-2-6-18-9/h2-3,6-7,10-12,14H,4-5H2,1H3/t7-,10-,11+,12+/m1/s1
InChIKeyCUPLJHOVFLAIBR-HNXYORABSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 134965061) is methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@H]1N[C@@H](c2cccs2)[C@H]2C(=O)CC[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is CUPLJHOVFLAIBR-HNXYORABSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-13(16)11-7-4-5-8(15)10(7)12(14-11)9-3-2-6-18-9/h2-3,6-7,10-12,14H,4-5H2,1H3/t7-,10-,11+,12+/m1/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-6-oxo-1-thiophen-2-yl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 134965061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).