methyl 4-oxopiperidine-3-carboxylate;hydrochloride

C7H12ClNO3 — CID 2724028

IUPACmethyl 4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CNCCC1=O.Cl
InChIInChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H
InChIKeyNMAACQILAGCQPR-UHFFFAOYSA-N
MW193.63 g/mol
LogP-0.24
Rot. Bonds1

About methyl 4-oxopiperidine-3-carboxylate;hydrochloride

methyl 4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 2724028) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is methyl 4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID2724028
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Namemethyl 4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CNCCC1=O.Cl
InChIInChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H
InChIKeyNMAACQILAGCQPR-UHFFFAOYSA-N
XLogP-0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 4-oxopiperidine-3-carboxylate;hydrochloride (CID 2724028) is methyl 4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-oxopiperidine-3-carboxylate;hydrochloride is COC(=O)C1CNCCC1=O.Cl.
What is the InChIKey of methyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is NMAACQILAGCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H.
What are the key properties of methyl 4-oxopiperidine-3-carboxylate;hydrochloride?
methyl 4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 193.63 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 2724028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).