diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate

C16H16N4O4 — CID 51443837

IUPACdiethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@](C)(C(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIInChI=1S/C16H16N4O4/c1-4-23-13(21)10-6-15(3,14(22)24-5-2)16(8-18,9-19)12(20)11(10)7-17/h6H,4-5,20H2,1-3H3/t15-/m1/s1
InChIKeyLZFOTFMRZAPMFY-OAHLLOKOSA-N
MW328.33 g/mol
LogP0.83
Rot. Bonds4

About diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate

diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate (PubChem CID 51443837) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
PubChem CID51443837
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namediethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C[C@](C)(C(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIInChI=1S/C16H16N4O4/c1-4-23-13(21)10-6-15(3,14(22)24-5-2)16(8-18,9-19)12(20)11(10)7-17/h6H,4-5,20H2,1-3H3/t15-/m1/s1
InChIKeyLZFOTFMRZAPMFY-OAHLLOKOSA-N
XLogP0.83
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate?
The IUPAC name of diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate (CID 51443837) is diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate?
The canonical SMILES for diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate is CCOC(=O)C1=C[C@](C)(C(=O)OCC)C(C#N)(C#N)C(N)=C1C#N.
What is the InChIKey of diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate?
The InChIKey is LZFOTFMRZAPMFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-4-23-13(21)10-6-15(3,14(22)24-5-2)16(8-18,9-19)12(20)11(10)7-17/h6H,4-5,20H2,1-3H3/t15-/m1/s1.
What are the key properties of diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate?
diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate has a molecular weight of 328.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 51443837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).