methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate

C16H19NO5 — CID 112535917

IUPACmethyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
SMILESCCOc1ccc(C(=O)N2CCC(=O)C(C(=O)OC)C2)cc1
InChIInChI=1S/C16H19NO5/c1-3-22-12-6-4-11(5-7-12)15(19)17-9-8-14(18)13(10-17)16(20)21-2/h4-7,13H,3,8-10H2,1-2H3
InChIKeySMSWWTFAEKJCLE-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.29
Rot. Bonds4

About methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate

methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate (PubChem CID 112535917) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
PubChem CID112535917
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
SMILESCCOc1ccc(C(=O)N2CCC(=O)C(C(=O)OC)C2)cc1
InChIInChI=1S/C16H19NO5/c1-3-22-12-6-4-11(5-7-12)15(19)17-9-8-14(18)13(10-17)16(20)21-2/h4-7,13H,3,8-10H2,1-2H3
InChIKeySMSWWTFAEKJCLE-UHFFFAOYSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate (CID 112535917) is methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate is CCOc1ccc(C(=O)N2CCC(=O)C(C(=O)OC)C2)cc1.
What is the InChIKey of methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate?
The InChIKey is SMSWWTFAEKJCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-22-12-6-4-11(5-7-12)15(19)17-9-8-14(18)13(10-17)16(20)21-2/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate?
methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 112535917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).