ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate

C11H17NO4 — CID 15529903

IUPACethyl 4-oxo-1-propanoylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)CC)CCC1=O
InChIInChI=1S/C11H17NO4/c1-3-10(14)12-6-5-9(13)8(7-12)11(15)16-4-2/h8H,3-7H2,1-2H3
InChIKeyVYJHMJBRJWYQTI-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.38
Rot. Bonds3

About ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate

ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate (PubChem CID 15529903) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-propanoylpiperidine-3-carboxylate
PubChem CID15529903
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 4-oxo-1-propanoylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)CC)CCC1=O
InChIInChI=1S/C11H17NO4/c1-3-10(14)12-6-5-9(13)8(7-12)11(15)16-4-2/h8H,3-7H2,1-2H3
InChIKeyVYJHMJBRJWYQTI-UHFFFAOYSA-N
XLogP0.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate (CID 15529903) is ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)CC)CCC1=O.
What is the InChIKey of ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate?
The InChIKey is VYJHMJBRJWYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-10(14)12-6-5-9(13)8(7-12)11(15)16-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate?
ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-propanoylpiperidine-3-carboxylate is sourced from PubChem (CID 15529903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).