diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate

C16H20N2O4 — CID 792862

IUPACdiethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-12(19)15(10-17)14(8-6-5-7-9-14)16(15,11-18)13(20)22-4-2/h3-9H2,1-2H3/t15-,16+
InChIKeyAHUDKFQDRMNGNC-IYBDPMFKSA-N
MW304.35 g/mol
LogP2.10
Rot. Bonds4

About diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate

diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate (PubChem CID 792862) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
PubChem CID792862
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-12(19)15(10-17)14(8-6-5-7-9-14)16(15,11-18)13(20)22-4-2/h3-9H2,1-2H3/t15-,16+
InChIKeyAHUDKFQDRMNGNC-IYBDPMFKSA-N
XLogP2.10
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate (CID 792862) is diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate is CCOC(=O)[C@@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate?
The InChIKey is AHUDKFQDRMNGNC-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-21-12(19)15(10-17)14(8-6-5-7-9-14)16(15,11-18)13(20)22-4-2/h3-9H2,1-2H3/t15-,16+.
What are the key properties of diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate?
diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate is sourced from PubChem (CID 792862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).