diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate

C15H21NO5 — CID 12046737

IUPACdiethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C15H21NO5/c1-5-20-14(18)12-9(3)7-8-11(16-10(4)17)13(12)15(19)21-6-2/h7-9,11H,5-6H2,1-4H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyLUNVKJPVLLHNKB-GXSJLCMTSA-N
MW295.34 g/mol
LogP1.12
Rot. Bonds5

About diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate

diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 12046737) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID12046737
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namediethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C15H21NO5/c1-5-20-14(18)12-9(3)7-8-11(16-10(4)17)13(12)15(19)21-6-2/h7-9,11H,5-6H2,1-4H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyLUNVKJPVLLHNKB-GXSJLCMTSA-N
XLogP1.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate (CID 12046737) is diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)C=C[C@@H]1C.
What is the InChIKey of diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is LUNVKJPVLLHNKB-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-20-14(18)12-9(3)7-8-11(16-10(4)17)13(12)15(19)21-6-2/h7-9,11H,5-6H2,1-4H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate?
diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,6S)-3-acetamido-6-methylcyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 12046737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).