methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride

C11H18ClNO2 — CID 138040197

IUPACmethyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(C2=CCNCC2)CCC1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-14-10(13)11(5-2-6-11)9-3-7-12-8-4-9;/h3,12H,2,4-8H2,1H3;1H
InChIKeyVBZONPRWIFZADT-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.67
Rot. Bonds2

About methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride

methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride (PubChem CID 138040197) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride
PubChem CID138040197
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Namemethyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(C2=CCNCC2)CCC1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-14-10(13)11(5-2-6-11)9-3-7-12-8-4-9;/h3,12H,2,4-8H2,1H3;1H
InChIKeyVBZONPRWIFZADT-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride (CID 138040197) is methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride is COC(=O)C1(C2=CCNCC2)CCC1.Cl.
What is the InChIKey of methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride?
The InChIKey is VBZONPRWIFZADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-14-10(13)11(5-2-6-11)9-3-7-12-8-4-9;/h3,12H,2,4-8H2,1H3;1H.
What are the key properties of methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride?
methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride is sourced from PubChem (CID 138040197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).