ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride

C10H16ClNO4 — CID 133056682

IUPACethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(C)=O)CC1=O.Cl
InChIInChI=1S/C10H15NO4.ClH/c1-3-15-10(14)8-4-5-11(7(2)12)6-9(8)13;/h8H,3-6H2,1-2H3;1H
InChIKeyRBHRSJVKPYMZKZ-UHFFFAOYSA-N
MW249.69 g/mol
LogP0.41
Rot. Bonds2

About ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride

ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride (PubChem CID 133056682) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
PubChem CID133056682
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Nameethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(C)=O)CC1=O.Cl
InChIInChI=1S/C10H15NO4.ClH/c1-3-15-10(14)8-4-5-11(7(2)12)6-9(8)13;/h8H,3-6H2,1-2H3;1H
InChIKeyRBHRSJVKPYMZKZ-UHFFFAOYSA-N
XLogP0.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 50.41
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

diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112533688
ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
CID 84582093
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
ethyl 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-oxopiperidine-4-carboxylate
CID 112533706
ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 84579394
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
ethyl 4-bromo-3-oxopiperidine-1-carboxylate
CID 117273087

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride (CID 133056682) is ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(C(C)=O)CC1=O.Cl.
What is the InChIKey of ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The InChIKey is RBHRSJVKPYMZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4.ClH/c1-3-15-10(14)8-4-5-11(7(2)12)6-9(8)13;/h8H,3-6H2,1-2H3;1H.
What are the key properties of ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride?
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 133056682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).