ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate

C23H27NO3 — CID 20700253

IUPACethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C)cc2)CCN(Cc2ccccc2)CC1=O
InChIInChI=1S/C23H27NO3/c1-3-27-22(26)23(15-19-11-9-18(2)10-12-19)13-14-24(17-21(23)25)16-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3
InChIKeyGGSKRNLJJOBNPS-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.56
Rot. Bonds6

About ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate

ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate (PubChem CID 20700253) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
PubChem CID20700253
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C)cc2)CCN(Cc2ccccc2)CC1=O
InChIInChI=1S/C23H27NO3/c1-3-27-22(26)23(15-19-11-9-18(2)10-12-19)13-14-24(17-21(23)25)16-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3
InChIKeyGGSKRNLJJOBNPS-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
1-benzyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 10592641
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
CID 10402769

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate (CID 20700253) is ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(C)cc2)CCN(Cc2ccccc2)CC1=O.
What is the InChIKey of ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is GGSKRNLJJOBNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-3-27-22(26)23(15-19-11-9-18(2)10-12-19)13-14-24(17-21(23)25)16-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 20700253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).