ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

C12H16N2O4 — CID 145080862

IUPACethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1[C@@H]2OCOC
InChIInChI=1S/C12H16N2O4/c1-3-17-12(15)10-8-6-4-7(6)11(18-5-16-2)9(8)13-14-10/h6-7,11H,3-5H2,1-2H3,(H,13,14)/t6-,7+,11-/m0/s1
InChIKeyNZYLFVZBDOSTTK-CVJICSNFSA-N
MW252.27 g/mol
LogP1.37
Rot. Bonds5

About ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 145080862) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
PubChem CID145080862
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1[C@@H]2OCOC
InChIInChI=1S/C12H16N2O4/c1-3-17-12(15)10-8-6-4-7(6)11(18-5-16-2)9(8)13-14-10/h6-7,11H,3-5H2,1-2H3,(H,13,14)/t6-,7+,11-/m0/s1
InChIKeyNZYLFVZBDOSTTK-CVJICSNFSA-N
XLogP1.37
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The IUPAC name of ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 145080862) is ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.
What is the SMILES notation for ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The canonical SMILES for ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1[C@@H]2OCOC.
What is the InChIKey of ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The InChIKey is NZYLFVZBDOSTTK-CVJICSNFSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-17-12(15)10-8-6-4-7(6)11(18-5-16-2)9(8)13-14-10/h6-7,11H,3-5H2,1-2H3,(H,13,14)/t6-,7+,11-/m0/s1.
What are the key properties of ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 145080862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).