4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde

C15H19FN2O3 — CID 93487859

IUPAC4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
SMILESCC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H19FN2O3/c1-2-14(21-13-5-3-12(16)4-6-13)15(20)18-9-7-17(11-19)8-10-18/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1
InChIKeyVCPBKTQMYZLZPO-CQSZACIVSA-N
MW294.33 g/mol
LogP1.28
Rot. Bonds5

About 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde

4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde (PubChem CID 93487859) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
PubChem CID93487859
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
SMILESCC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H19FN2O3/c1-2-14(21-13-5-3-12(16)4-6-13)15(20)18-9-7-17(11-19)8-10-18/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1
InChIKeyVCPBKTQMYZLZPO-CQSZACIVSA-N
XLogP1.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
CID 99956942
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 92646146
(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 28579047
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
(2R)-2-(4-fluorophenoxy)butanoyl chloride
CID 51980396

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde (CID 93487859) is 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde is CC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde?
The InChIKey is VCPBKTQMYZLZPO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-14(21-13-5-3-12(16)4-6-13)15(20)18-9-7-17(11-19)8-10-18/h3-6,11,14H,2,7-10H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde?
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde has a molecular weight of 294.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 93487859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).