3-oxo-2-phenyl-3-piperidin-1-ylpropanal

C14H17NO2 — CID 171369955

IUPAC3-oxo-2-phenyl-3-piperidin-1-ylpropanal
SMILESO=CC(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-13(12-7-3-1-4-8-12)14(17)15-9-5-2-6-10-15/h1,3-4,7-8,11,13H,2,5-6,9-10H2
InChIKeySKLFIHWLDRRFHJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds3

About 3-oxo-2-phenyl-3-piperidin-1-ylpropanal

3-oxo-2-phenyl-3-piperidin-1-ylpropanal (PubChem CID 171369955) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-oxo-2-phenyl-3-piperidin-1-ylpropanal.

Molecular Properties

Compound Name3-oxo-2-phenyl-3-piperidin-1-ylpropanal
PubChem CID171369955
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-oxo-2-phenyl-3-piperidin-1-ylpropanal
SMILESO=CC(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-13(12-7-3-1-4-8-12)14(17)15-9-5-2-6-10-15/h1,3-4,7-8,11,13H,2,5-6,9-10H2
InChIKeySKLFIHWLDRRFHJ-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S,3R)-3-hydroxy-2-methyl-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 10399733
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
2-cyclopropyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 110406993
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-3-piperidin-1-ylpropanal?
The IUPAC name of 3-oxo-2-phenyl-3-piperidin-1-ylpropanal (CID 171369955) is 3-oxo-2-phenyl-3-piperidin-1-ylpropanal.
What is the SMILES notation for 3-oxo-2-phenyl-3-piperidin-1-ylpropanal?
The canonical SMILES for 3-oxo-2-phenyl-3-piperidin-1-ylpropanal is O=CC(C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenyl-3-piperidin-1-ylpropanal?
The InChIKey is SKLFIHWLDRRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-11-13(12-7-3-1-4-8-12)14(17)15-9-5-2-6-10-15/h1,3-4,7-8,11,13H,2,5-6,9-10H2.
What are the key properties of 3-oxo-2-phenyl-3-piperidin-1-ylpropanal?
3-oxo-2-phenyl-3-piperidin-1-ylpropanal has a molecular weight of 231.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-3-piperidin-1-ylpropanal is sourced from PubChem (CID 171369955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).