ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate

C18H25NO3 — CID 23009575

IUPACethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(N2CCCCC2)cc1)C(C)=O
InChIInChI=1S/C18H25NO3/c1-3-22-18(21)17(14(2)20)13-15-7-9-16(10-8-15)19-11-5-4-6-12-19/h7-10,17H,3-6,11-13H2,1-2H3
InChIKeyJELWSUUMCAFDSA-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate

ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate (PubChem CID 23009575) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate
PubChem CID23009575
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(N2CCCCC2)cc1)C(C)=O
InChIInChI=1S/C18H25NO3/c1-3-22-18(21)17(14(2)20)13-15-7-9-16(10-8-15)19-11-5-4-6-12-19/h7-10,17H,3-6,11-13H2,1-2H3
InChIKeyJELWSUUMCAFDSA-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
1-(4-piperidin-1-ylphenyl)butan-2-ol
CID 82160958
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
ethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetate
CID 54921268
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 2-amino-3-(2-chloro-4-piperidin-1-ylphenyl)propanoate
CID 170885740
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate?
The IUPAC name of ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate (CID 23009575) is ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate is CCOC(=O)C(Cc1ccc(N2CCCCC2)cc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate?
The InChIKey is JELWSUUMCAFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-22-18(21)17(14(2)20)13-15-7-9-16(10-8-15)19-11-5-4-6-12-19/h7-10,17H,3-6,11-13H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate?
ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate has a molecular weight of 303.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate is sourced from PubChem (CID 23009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).