(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene

C12H18N2O3 — CID 89135584

IUPAC(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCCOOCc1[nH]nc2c1C[C@H]1[C@@H](COC)[C@@H]21
InChIInChI=1S/C12H18N2O3/c1-3-16-17-6-10-8-4-7-9(5-15-2)11(7)12(8)14-13-10/h7,9,11H,3-6H2,1-2H3,(H,13,14)/t7-,9+,11-/m0/s1
InChIKeyKGMQECVJHZWGPS-NMLBEHRDSA-N
MW238.29 g/mol
LogP1.41
Rot. Bonds6

About (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene

(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene (PubChem CID 89135584) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene.

Molecular Properties

Compound Name(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
PubChem CID89135584
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCCOOCc1[nH]nc2c1C[C@H]1[C@@H](COC)[C@@H]21
InChIInChI=1S/C12H18N2O3/c1-3-16-17-6-10-8-4-7-9(5-15-2)11(7)12(8)14-13-10/h7,9,11H,3-6H2,1-2H3,(H,13,14)/t7-,9+,11-/m0/s1
InChIKeyKGMQECVJHZWGPS-NMLBEHRDSA-N
XLogP1.41
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The IUPAC name of (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene (CID 89135584) is (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene.
What is the SMILES notation for (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The canonical SMILES for (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene is CCOOCc1[nH]nc2c1C[C@H]1[C@@H](COC)[C@@H]21.
What is the InChIKey of (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The InChIKey is KGMQECVJHZWGPS-NMLBEHRDSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-16-17-6-10-8-4-7-9(5-15-2)11(7)12(8)14-13-10/h7,9,11H,3-6H2,1-2H3,(H,13,14)/t7-,9+,11-/m0/s1.
What are the key properties of (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
(2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene has a molecular weight of 238.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-7-(ethylperoxymethyl)-3-(methoxymethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene is sourced from PubChem (CID 89135584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).