2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C18H22N2O4 — CID 22902175

IUPAC2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC(C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-15-10-9-14(11-15)19(20)16(21)23-12-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3
InChIKeyOLDZNSMBCFMKKE-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.49
Rot. Bonds2

About 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 22902175) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID22902175
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC(C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-15-10-9-14(11-15)19(20)16(21)23-12-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3
InChIKeyOLDZNSMBCFMKKE-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 22902175) is 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C2C=CC(C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is OLDZNSMBCFMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-15-10-9-14(11-15)19(20)16(21)23-12-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3.
What are the key properties of 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22902175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).