2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate

C19H23NO4 — CID 141099809

IUPAC2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
SMILESCOC(=O)C1CC2CC=C(C(=O)OCc3ccccc3)C(C)(C1)N2
InChIInChI=1S/C19H23NO4/c1-19-11-14(17(21)23-2)10-15(20-19)8-9-16(19)18(22)24-12-13-6-4-3-5-7-13/h3-7,9,14-15,20H,8,10-12H2,1-2H3
InChIKeyMHTWVBFTNWGFBJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.36
Rot. Bonds4

About 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate

2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate (PubChem CID 141099809) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
PubChem CID141099809
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
SMILESCOC(=O)C1CC2CC=C(C(=O)OCc3ccccc3)C(C)(C1)N2
InChIInChI=1S/C19H23NO4/c1-19-11-14(17(21)23-2)10-15(20-19)8-9-16(19)18(22)24-12-13-6-4-3-5-7-13/h3-7,9,14-15,20H,8,10-12H2,1-2H3
InChIKeyMHTWVBFTNWGFBJ-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The IUPAC name of 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate (CID 141099809) is 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate is COC(=O)C1CC2CC=C(C(=O)OCc3ccccc3)C(C)(C1)N2.
What is the InChIKey of 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
The InChIKey is MHTWVBFTNWGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19-11-14(17(21)23-2)10-15(20-19)8-9-16(19)18(22)24-12-13-6-4-3-5-7-13/h3-7,9,14-15,20H,8,10-12H2,1-2H3.
What are the key properties of 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate?
2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 7-O-methyl 1-methyl-9-azabicyclo[3.3.1]non-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 141099809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).