ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate

C15H16N4O4 — CID 6712693

IUPACethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate
SMILESCCOC(=O)[C@@]12NN=N[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O
InChIInChI=1S/C15H16N4O4/c1-2-22-14(21)15-11(16-18-17-15)10-8-23-12(19(10)13(15)20)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
InChIKeyVPVGVICVNTYXMQ-RTWAVKEYSA-N
MW316.32 g/mol
LogP0.57
Rot. Bonds3

About ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate

ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate (PubChem CID 6712693) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate
PubChem CID6712693
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Nameethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate
SMILESCCOC(=O)[C@@]12NN=N[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O
InChIInChI=1S/C15H16N4O4/c1-2-22-14(21)15-11(16-18-17-15)10-8-23-12(19(10)13(15)20)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
InChIKeyVPVGVICVNTYXMQ-RTWAVKEYSA-N
XLogP0.57
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate (CID 6712693) is ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate is CCOC(=O)[C@@]12NN=N[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O.
What is the InChIKey of ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate?
The InChIKey is VPVGVICVNTYXMQ-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-2-22-14(21)15-11(16-18-17-15)10-8-23-12(19(10)13(15)20)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,16,17)/t10-,11-,12-,15-/m1/s1.
What are the key properties of ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate?
ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate is sourced from PubChem (CID 6712693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).