methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride

C9H16ClNO3 — CID 169448857

IUPACmethyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CNC(C)(C)CC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-9(2)4-7(11)6(5-10-9)8(12)13-3;/h6,10H,4-5H2,1-3H3;1H
InChIKeyKYKXQMWPYPKJPT-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.54
Rot. Bonds1

About methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride

methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 169448857) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID169448857
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CNC(C)(C)CC1=O.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-9(2)4-7(11)6(5-10-9)8(12)13-3;/h6,10H,4-5H2,1-3H3;1H
InChIKeyKYKXQMWPYPKJPT-UHFFFAOYSA-N
XLogP0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
CID 19898238
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
butan-2-one;methyl 4-oxopiperidine-3-carboxylate
CID 142505311
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
CID 131560848
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride (CID 169448857) is methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride is COC(=O)C1CNC(C)(C)CC1=O.Cl.
What is the InChIKey of methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is KYKXQMWPYPKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-9(2)4-7(11)6(5-10-9)8(12)13-3;/h6,10H,4-5H2,1-3H3;1H.
What are the key properties of methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride?
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 169448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).