1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate

C17H19NO4 — CID 134918353

IUPAC1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate
SMILESC=C1CC=CN(C(=O)OCc2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C17H19NO4/c1-13-7-6-10-18(15(11-13)16(19)21-2)17(20)22-12-14-8-4-3-5-9-14/h3-6,8-10,15H,1,7,11-12H2,2H3
InChIKeyLYUBYRFWCSDVRX-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.03
Rot. Bonds3

About 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate (PubChem CID 134918353) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate
PubChem CID134918353
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate
SMILESC=C1CC=CN(C(=O)OCc2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C17H19NO4/c1-13-7-6-10-18(15(11-13)16(19)21-2)17(20)22-12-14-8-4-3-5-9-14/h3-6,8-10,15H,1,7,11-12H2,2H3
InChIKeyLYUBYRFWCSDVRX-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.03
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 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate (CID 134918353) is 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate is C=C1CC=CN(C(=O)OCc2ccccc2)C(C(=O)OC)C1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate?
The InChIKey is LYUBYRFWCSDVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-13-7-6-10-18(15(11-13)16(19)21-2)17(20)22-12-14-8-4-3-5-9-14/h3-6,8-10,15H,1,7,11-12H2,2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate is sourced from PubChem (CID 134918353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).