1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride

C11H20ClNO — CID 67499232

IUPAC1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride
SMILESC=CCCC(=O)[C@H]1CCC[C@H](C)N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-3-4-8-11(13)10-7-5-6-9(2)12-10;/h3,9-10,12H,1,4-8H2,2H3;1H/t9-,10+;/m0./s1
InChIKeyPLNUKCYSVHBWAK-BAUSSPIASA-N
MW217.74 g/mol
LogP2.47
Rot. Bonds4

About 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride

1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride (PubChem CID 67499232) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride
PubChem CID67499232
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride
SMILESC=CCCC(=O)[C@H]1CCC[C@H](C)N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-3-4-8-11(13)10-7-5-6-9(2)12-10;/h3,9-10,12H,1,4-8H2,2H3;1H/t9-,10+;/m0./s1
InChIKeyPLNUKCYSVHBWAK-BAUSSPIASA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Prop-2-enylpiperidin-3-one
CID 91188457
1-(6-Prop-2-enoylpiperidin-2-yl)prop-2-en-1-one
CID 18008615
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one;hydrochloride
CID 22620151
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
CID 22620152
1-(2,5-dihydro-1H-pyrrol-2-yl)nonan-1-one
CID 57166444
(3S)-3-piperidin-1-yldec-9-en-2-one
CID 59578332
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one
CID 67498470
1-(6-Methylpiperidin-2-yl)pent-4-en-1-one
CID 67498471
trans-2-Methyl-6-(ethenyl propionyl)piperidine
CID 67498472
2-methyl-1-[(2S,6R)-6-methylpiperidin-2-yl]but-3-en-1-one;hydrochloride
CID 67499229
1-(6-Methylpiperidin-2-yl)pent-4-en-1-one;hydrochloride
CID 67499230
1-(6-Methylpiperidin-2-yl)pentan-1-one;hydrochloride
CID 67499292

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride?
The IUPAC name of 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride (CID 67499232) is 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride.
What is the SMILES notation for 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride?
The canonical SMILES for 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride is C=CCCC(=O)[C@H]1CCC[C@H](C)N1.Cl.
What is the InChIKey of 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride?
The InChIKey is PLNUKCYSVHBWAK-BAUSSPIASA-N. The full InChI is InChI=1S/C11H19NO.ClH/c1-3-4-8-11(13)10-7-5-6-9(2)12-10;/h3,9-10,12H,1,4-8H2,2H3;1H/t9-,10+;/m0./s1.
What are the key properties of 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride?
1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride has a molecular weight of 217.74 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-6-methylpiperidin-2-yl]pent-4-en-1-one;hydrochloride is sourced from PubChem (CID 67499232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).