ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate

C12H16N2O3 — CID 13380026

IUPACethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@H](C)C(=O)N21
InChIInChI=1S/C12H16N2O3/c1-4-17-12(16)13-8-5-6(2)9(8)10-7(3)11(15)14(10)13/h5,7-10H,4H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyWSQCMRWWLZMZSJ-JXUBOQSCSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds1

About ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate

ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate (PubChem CID 13380026) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
PubChem CID13380026
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@H](C)C(=O)N21
InChIInChI=1S/C12H16N2O3/c1-4-17-12(16)13-8-5-6(2)9(8)10-7(3)11(15)14(10)13/h5,7-10H,4H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyWSQCMRWWLZMZSJ-JXUBOQSCSA-N
XLogP1.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate (CID 13380026) is ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate is CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@H](C)C(=O)N21.
What is the InChIKey of ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate?
The InChIKey is WSQCMRWWLZMZSJ-JXUBOQSCSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-17-12(16)13-8-5-6(2)9(8)10-7(3)11(15)14(10)13/h5,7-10H,4H2,1-3H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate?
ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate is sourced from PubChem (CID 13380026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).