ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate

C22H23NO4 — CID 25162718

IUPACethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C22H23NO4/c1-2-27-22(26)19-9-6-14-23(15-19)21(25)18-12-10-17(11-13-18)20(24)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3
InChIKeySIXJRFKZMRPEAW-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.33
Rot. Bonds5

About ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate

ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate (PubChem CID 25162718) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
PubChem CID25162718
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C22H23NO4/c1-2-27-22(26)19-9-6-14-23(15-19)21(25)18-12-10-17(11-13-18)20(24)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3
InChIKeySIXJRFKZMRPEAW-UHFFFAOYSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate (CID 25162718) is ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1.
What is the InChIKey of ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate?
The InChIKey is SIXJRFKZMRPEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-27-22(26)19-9-6-14-23(15-19)21(25)18-12-10-17(11-13-18)20(24)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3.
What are the key properties of ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 25162718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).