methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride

C8H14ClNO3 — CID 2771296

IUPACmethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CN(C)CCC1=O.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
InChIKeyXZHNOMMEHHXDTP-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.10
Rot. Bonds1

About methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride

methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 2771296) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID2771296
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Namemethyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CN(C)CCC1=O.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
InChIKeyXZHNOMMEHHXDTP-UHFFFAOYSA-N
XLogP0.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.10
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride (CID 2771296) is methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride is COC(=O)C1CN(C)CCC1=O.Cl.
What is the InChIKey of methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is XZHNOMMEHHXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H.
What are the key properties of methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride?
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 2771296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).