1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate

C18H21NO5 — CID 53495096

IUPAC1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO5/c1-3-12-23-16(21)18(2)10-7-11-19(15(18)20)17(22)24-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3
InChIKeyZQXQWSQJXBQBAJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.68
Rot. Bonds5

About 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate (PubChem CID 53495096) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate
PubChem CID53495096
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate
SMILESC=CCOC(=O)C1(C)CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO5/c1-3-12-23-16(21)18(2)10-7-11-19(15(18)20)17(22)24-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3
InChIKeyZQXQWSQJXBQBAJ-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate (CID 53495096) is 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate is C=CCOC(=O)C1(C)CCCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate?
The InChIKey is ZQXQWSQJXBQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-12-23-16(21)18(2)10-7-11-19(15(18)20)17(22)24-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3.
What are the key properties of 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-prop-2-enyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 53495096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).