1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate

C19H25NO5 — CID 53420138

IUPAC1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C19H25NO5/c1-18(2,3)25-17(23)20-11-10-15(21)19(13-20,16(22)24-4)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyRZVFNCJYXSLWPA-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.60
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 53420138) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
PubChem CID53420138
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C19H25NO5/c1-18(2,3)25-17(23)20-11-10-15(21)19(13-20,16(22)24-4)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyRZVFNCJYXSLWPA-UHFFFAOYSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate (CID 53420138) is 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate is COC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is RZVFNCJYXSLWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2,3)25-17(23)20-11-10-15(21)19(13-20,16(22)24-4)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 53420138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).