ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C13H20N2O4S — CID 102893818

IUPACethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)N1CC2CCCC2C1C(C#N)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)15-8-9-5-4-6-10(9)12(15)11(7-14)20(2,17)18/h9-12H,3-6,8H2,1-2H3
InChIKeyAVOUGNSTFYGLPE-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.18
Rot. Bonds3

About ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 102893818) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID102893818
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)N1CC2CCCC2C1C(C#N)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)15-8-9-5-4-6-10(9)12(15)11(7-14)20(2,17)18/h9-12H,3-6,8H2,1-2H3
InChIKeyAVOUGNSTFYGLPE-UHFFFAOYSA-N
XLogP1.18
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 102893818) is ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CCOC(=O)N1CC2CCCC2C1C(C#N)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is AVOUGNSTFYGLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-19-13(16)15-8-9-5-4-6-10(9)12(15)11(7-14)20(2,17)18/h9-12H,3-6,8H2,1-2H3.
What are the key properties of ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 102893818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).