tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate

C17H23NO3 — CID 44607713

IUPACtert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)14(12-18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyUXRKAOUQKRGROB-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate

tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate (PubChem CID 44607713) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate
PubChem CID44607713
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)14(12-18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyUXRKAOUQKRGROB-UHFFFAOYSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate (CID 44607713) is tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate?
The InChIKey is UXRKAOUQKRGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)14(12-18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate?
tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 44607713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).