4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride

C15H26FN3O2 — CID 156707491

IUPAC4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride
SMILESCC(C)C(=O)N1CCN(CC2CCN(C(=O)F)CC2)CC1
InChIInChI=1S/C15H26FN3O2/c1-12(2)14(20)18-9-7-17(8-10-18)11-13-3-5-19(6-4-13)15(16)21/h12-13H,3-11H2,1-2H3
InChIKeyNZGVFQMMKASMJC-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.59
Rot. Bonds3

About 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride

4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride (PubChem CID 156707491) has the molecular formula C15H26FN3O2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride.

Molecular Properties

Compound Name4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride
PubChem CID156707491
Molecular FormulaC15H26FN3O2
Molecular Weight299.39 g/mol
Exact Mass299.20
IUPAC Name4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride
SMILESCC(C)C(=O)N1CCN(CC2CCN(C(=O)F)CC2)CC1
InChIInChI=1S/C15H26FN3O2/c1-12(2)14(20)18-9-7-17(8-10-18)11-13-3-5-19(6-4-13)15(16)21/h12-13H,3-11H2,1-2H3
InChIKeyNZGVFQMMKASMJC-UHFFFAOYSA-N
XLogP1.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 60634762
1-[4-(4-Methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686014
1,2-Bis(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 3526406
3-Methyl-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]butan-1-one
CID 40136338
N-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 164632263
N-[(3S)-1-(2-ethylbutanoyl)piperidin-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 164636914
1-(4-Ethylpiperidin-1-yl)-2-fluoro-2-methylpropan-1-one
CID 90457720
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 117617389
1-(3-Fluoro-4-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 126991952
2-Fluoro-2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 130164983
1-[4-(1-Fluoroethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 132018449
1-(4,4-Difluoropiperidin-1-yl)ethanone;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 153586594

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride?
The IUPAC name of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride (CID 156707491) is 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride.
What is the SMILES notation for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride?
The canonical SMILES for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride is CC(C)C(=O)N1CCN(CC2CCN(C(=O)F)CC2)CC1.
What is the InChIKey of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride?
The InChIKey is NZGVFQMMKASMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O2/c1-12(2)14(20)18-9-7-17(8-10-18)11-13-3-5-19(6-4-13)15(16)21/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride?
4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride has a molecular weight of 299.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]piperidine-1-carbonyl fluoride is sourced from PubChem (CID 156707491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).