[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate

C21H20N2O3 — CID 90084739

IUPAC[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate
SMILESO=C(O[C@@H]1CC[C@@]2(CO2)c2c1[nH]n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(16-9-5-2-6-10-16)26-17-11-12-21(14-25-21)19-18(17)22-23(19)13-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2/t17-,21-/m1/s1
InChIKeyFBGCGIRFSCUIGJ-DYESRHJHSA-N
MW348.40 g/mol
LogP3.78
Rot. Bonds4

About [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate

[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate (PubChem CID 90084739) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate
PubChem CID90084739
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate
SMILESO=C(O[C@@H]1CC[C@@]2(CO2)c2c1[nH]n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(16-9-5-2-6-10-16)26-17-11-12-21(14-25-21)19-18(17)22-23(19)13-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2/t17-,21-/m1/s1
InChIKeyFBGCGIRFSCUIGJ-DYESRHJHSA-N
XLogP3.78
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate?
The IUPAC name of [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate (CID 90084739) is [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate.
What is the SMILES notation for [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate?
The canonical SMILES for [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate is O=C(O[C@@H]1CC[C@@]2(CO2)c2c1[nH]n2Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate?
The InChIKey is FBGCGIRFSCUIGJ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(16-9-5-2-6-10-16)26-17-11-12-21(14-25-21)19-18(17)22-23(19)13-15-7-3-1-4-8-15/h1-10,17,22H,11-14H2/t17-,21-/m1/s1.
What are the key properties of [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate?
[(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate has a molecular weight of 348.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-7-benzylspiro[7,8-diazabicyclo[4.2.0]oct-1(6)-ene-5,2'-oxirane]-2-yl] benzoate is sourced from PubChem (CID 90084739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).