ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate

C14H21NO2 — CID 135067263

IUPACethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate
SMILESCCOC(=O)C1(C#N)CCC[C@@H]2C(C)CC[C@@H]21
InChIInChI=1S/C14H21NO2/c1-3-17-13(16)14(9-15)8-4-5-11-10(2)6-7-12(11)14/h10-12H,3-8H2,1-2H3/t10?,11-,12+,14?/m1/s1
InChIKeyXQZKQSBJLIFBEH-BEVNXUHPSA-N
MW235.33 g/mol
LogP2.91
Rot. Bonds2

About ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate

ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate (PubChem CID 135067263) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate
PubChem CID135067263
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate
SMILESCCOC(=O)C1(C#N)CCC[C@@H]2C(C)CC[C@@H]21
InChIInChI=1S/C14H21NO2/c1-3-17-13(16)14(9-15)8-4-5-11-10(2)6-7-12(11)14/h10-12H,3-8H2,1-2H3/t10?,11-,12+,14?/m1/s1
InChIKeyXQZKQSBJLIFBEH-BEVNXUHPSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate?
The IUPAC name of ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate (CID 135067263) is ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate.
What is the SMILES notation for ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate?
The canonical SMILES for ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate is CCOC(=O)C1(C#N)CCC[C@@H]2C(C)CC[C@@H]21.
What is the InChIKey of ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate?
The InChIKey is XQZKQSBJLIFBEH-BEVNXUHPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-17-13(16)14(9-15)8-4-5-11-10(2)6-7-12(11)14/h10-12H,3-8H2,1-2H3/t10?,11-,12+,14?/m1/s1.
What are the key properties of ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate?
ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate is sourced from PubChem (CID 135067263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).