1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one

C14H17BrN2O2 — CID 91939329

IUPAC1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C14H17BrN2O2/c1-2-4-13(18)17-9-6-11(7-10-17)19-14-12(15)5-3-8-16-14/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyZPWLEGJOGVPGEC-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one

1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one (PubChem CID 91939329) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one
PubChem CID91939329
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C14H17BrN2O2/c1-2-4-13(18)17-9-6-11(7-10-17)19-14-12(15)5-3-8-16-14/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyZPWLEGJOGVPGEC-UHFFFAOYSA-N
XLogP2.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 71799430
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
4-[(3-bromo-2-pyridinyl)oxy]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 71799517
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 129417668
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 71799449
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
4-[(3-bromo-2-pyridinyl)oxy]-N-(2,3-dimethoxyphenyl)piperidine-1-carboxamide
CID 71799516
3-bromo-2-(4-methylcyclohexyl)oxypyridine
CID 61373555
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one (CID 91939329) is 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC(Oc2ncccc2Br)CC1.
What is the InChIKey of 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one?
The InChIKey is ZPWLEGJOGVPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-2-4-13(18)17-9-6-11(7-10-17)19-14-12(15)5-3-8-16-14/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one?
1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one has a molecular weight of 325.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 91939329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).