ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate

C19H25NO5 — CID 112533708

IUPACethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2ccc(OCC)cc2)CC1=O
InChIInChI=1S/C19H25NO5/c1-3-24-15-8-5-14(6-9-15)7-10-18(22)20-12-11-16(17(21)13-20)19(23)25-4-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyVUAQMKHEFDBONQ-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.00
Rot. Bonds7

About ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate

ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate (PubChem CID 112533708) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
PubChem CID112533708
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2ccc(OCC)cc2)CC1=O
InChIInChI=1S/C19H25NO5/c1-3-24-15-8-5-14(6-9-15)7-10-18(22)20-12-11-16(17(21)13-20)19(23)25-4-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyVUAQMKHEFDBONQ-UHFFFAOYSA-N
XLogP2.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
CID 84582093
methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112535880
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112533688
1-[3-(4-ethoxyphenyl)propanoyl]piperidin-3-one
CID 112536102
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
3-(4-ethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 51092050
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate (CID 112533708) is ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2ccc(OCC)cc2)CC1=O.
What is the InChIKey of ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is VUAQMKHEFDBONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-24-15-8-5-14(6-9-15)7-10-18(22)20-12-11-16(17(21)13-20)19(23)25-4-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 112533708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).