1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one

C10H16FNO2 — CID 177023759

IUPAC1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(CO)CCC(F)C1C
InChIInChI=1S/C10H16FNO2/c1-3-10(14)12-7(2)9(11)5-4-8(12)6-13/h3,7-9,13H,1,4-6H2,2H3
InChIKeyXQUCOOUMUXRTCK-UHFFFAOYSA-N
MW201.24 g/mol
LogP0.88
Rot. Bonds2

About 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 177023759) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID177023759
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(CO)CCC(F)C1C
InChIInChI=1S/C10H16FNO2/c1-3-10(14)12-7(2)9(11)5-4-8(12)6-13/h3,7-9,13H,1,4-6H2,2H3
InChIKeyXQUCOOUMUXRTCK-UHFFFAOYSA-N
XLogP0.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,2,2-Trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 139015346
1-[2-(2-Hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 17760955
1-[2-(Hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 17805899
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 43421579
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 101432051
N-(2-hydroxycyclohexyl)-N-methylprop-2-enamide
CID 102631748
2-[2-(hydroxymethyl)-6-methylpiperidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 112387295
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368
1-(5-Hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one
CID 130854508
1-[(2R,6S)-2,6-Bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 139015441

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 177023759) is 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C(CO)CCC(F)C1C.
What is the InChIKey of 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is XQUCOOUMUXRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-3-10(14)12-7(2)9(11)5-4-8(12)6-13/h3,7-9,13H,1,4-6H2,2H3.
What are the key properties of 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 201.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).