methyl 1-benzoyl-3-oxopiperidine-4-carboxylate

C14H15NO4 — CID 112535816

IUPACmethyl 1-benzoyl-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C14H15NO4/c1-19-14(18)11-7-8-15(9-12(11)16)13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyRAKDXGUORIYYQG-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.89
Rot. Bonds2

About methyl 1-benzoyl-3-oxopiperidine-4-carboxylate

methyl 1-benzoyl-3-oxopiperidine-4-carboxylate (PubChem CID 112535816) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-benzoyl-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-3-oxopiperidine-4-carboxylate
PubChem CID112535816
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 1-benzoyl-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C14H15NO4/c1-19-14(18)11-7-8-15(9-12(11)16)13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyRAKDXGUORIYYQG-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.89
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

1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate
CID 84579588
methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112535880
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate
CID 84581895
methyl 1-(3-benzamidobenzoyl)piperidine-4-carboxylate
CID 3585170
methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate
CID 7161529

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-3-oxopiperidine-4-carboxylate?
The IUPAC name of methyl 1-benzoyl-3-oxopiperidine-4-carboxylate (CID 112535816) is methyl 1-benzoyl-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-3-oxopiperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzoyl-3-oxopiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccccc2)CC1=O.
What is the InChIKey of methyl 1-benzoyl-3-oxopiperidine-4-carboxylate?
The InChIKey is RAKDXGUORIYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-14(18)11-7-8-15(9-12(11)16)13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 1-benzoyl-3-oxopiperidine-4-carboxylate?
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 112535816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).