3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride

C13H18FNO2 — CID 155740588

IUPAC3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
SMILESCC(C)C#CC1CCN(C(=O)CC(=O)F)CC1
InChIInChI=1S/C13H18FNO2/c1-10(2)3-4-11-5-7-15(8-6-11)13(17)9-12(14)16/h10-11H,5-9H2,1-2H3
InChIKeyGAVATVZRDIJSTI-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.77
Rot. Bonds2

About 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride

3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride (PubChem CID 155740588) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride.

Molecular Properties

Compound Name3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
PubChem CID155740588
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
SMILESCC(C)C#CC1CCN(C(=O)CC(=O)F)CC1
InChIInChI=1S/C13H18FNO2/c1-10(2)3-4-11-5-7-15(8-6-11)13(17)9-12(14)16/h10-11H,5-9H2,1-2H3
InChIKeyGAVATVZRDIJSTI-UHFFFAOYSA-N
XLogP1.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
CID 167387201
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
CID 162766934
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
1-(4-prop-1-ynylpiperidin-1-yl)propan-1-one
CID 156754328
2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane
CID 156653139
4-(5-methylhexa-1,3-diynyl)-1-propan-2-ylpiperidine
CID 170691582
1-(4-but-1-ynylpiperidin-1-yl)pentan-1-one
CID 171554477
1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
CID 170615645
1-(4-ethynylpiperidin-1-yl)propan-1-one
CID 138985920
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
1-(4-ethoxypiperidin-1-yl)-6-methylhept-4-yn-1-one
CID 178164662

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride?
The IUPAC name of 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride (CID 155740588) is 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride.
What is the SMILES notation for 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride?
The canonical SMILES for 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride is CC(C)C#CC1CCN(C(=O)CC(=O)F)CC1.
What is the InChIKey of 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride?
The InChIKey is GAVATVZRDIJSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(2)3-4-11-5-7-15(8-6-11)13(17)9-12(14)16/h10-11H,5-9H2,1-2H3.
What are the key properties of 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride?
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride has a molecular weight of 239.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride is sourced from PubChem (CID 155740588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).