2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride

C11H20ClNO — CID 67499229

IUPAC2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
SMILESC=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-4-8(2)11(13)10-7-5-6-9(3)12-10;/h4,8-10,12H,1,5-7H2,2-3H3;1H/t8?,9-,10+;/m1./s1
InChIKeyXCDZPZRXEFTHGC-FAPGMENUSA-N
MW217.74 g/mol
LogP2.33
Rot. Bonds3

About 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride

2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride (PubChem CID 67499229) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
PubChem CID67499229
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
SMILESC=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-4-8(2)11(13)10-7-5-6-9(3)12-10;/h4,8-10,12H,1,5-7H2,2-3H3;1H/t8?,9-,10+;/m1./s1
InChIKeyXCDZPZRXEFTHGC-FAPGMENUSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride (CID 67499229) is 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride is C=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1.Cl.
What is the InChIKey of 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride?
The InChIKey is XCDZPZRXEFTHGC-FAPGMENUSA-N. The full InChI is InChI=1S/C11H19NO.ClH/c1-4-8(2)11(13)10-7-5-6-9(3)12-10;/h4,8-10,12H,1,5-7H2,2-3H3;1H/t8?,9-,10+;/m1./s1.
What are the key properties of 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride?
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride has a molecular weight of 217.74 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride is sourced from PubChem (CID 67499229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).