diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate

C16H24N2O7 — CID 102580480

IUPACdiethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate
SMILESCCOC(=O)C[C@H]1[C@H]2C=C(OC)N(C(=O)OCC)N(C(=O)OCC)[C@H]21
InChIInChI=1S/C16H24N2O7/c1-5-23-13(19)9-11-10-8-12(22-4)17(15(20)24-6-2)18(14(10)11)16(21)25-7-3/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-/m1/s1
InChIKeyZAHQEIWZWBLXNW-UHIISALHSA-N
MW356.38 g/mol
LogP1.89
Rot. Bonds6

About diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate

diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate (PubChem CID 102580480) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate
PubChem CID102580480
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Namediethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate
SMILESCCOC(=O)C[C@H]1[C@H]2C=C(OC)N(C(=O)OCC)N(C(=O)OCC)[C@H]21
InChIInChI=1S/C16H24N2O7/c1-5-23-13(19)9-11-10-8-12(22-4)17(15(20)24-6-2)18(14(10)11)16(21)25-7-3/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-/m1/s1
InChIKeyZAHQEIWZWBLXNW-UHIISALHSA-N
XLogP1.89
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate (CID 102580480) is diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate is CCOC(=O)C[C@H]1[C@H]2C=C(OC)N(C(=O)OCC)N(C(=O)OCC)[C@H]21.
What is the InChIKey of diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate?
The InChIKey is ZAHQEIWZWBLXNW-UHIISALHSA-N. The full InChI is InChI=1S/C16H24N2O7/c1-5-23-13(19)9-11-10-8-12(22-4)17(15(20)24-6-2)18(14(10)11)16(21)25-7-3/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-/m1/s1.
What are the key properties of diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate?
diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate is sourced from PubChem (CID 102580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).