methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate

C18H25NO5 — CID 56771997

IUPACmethyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
SMILESCCOc1ccc(CN2CCC(=O)C(C(=O)OC)C2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-4-23-16-7-6-13(10-17(16)24-5-2)11-19-9-8-15(20)14(12-19)18(21)22-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyOFJXRKUJSNSVIG-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.05
Rot. Bonds7

About methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate

methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate (PubChem CID 56771997) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
PubChem CID56771997
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
SMILESCCOc1ccc(CN2CCC(=O)C(C(=O)OC)C2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-4-23-16-7-6-13(10-17(16)24-5-2)11-19-9-8-15(20)14(12-19)18(21)22-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3
InChIKeyOFJXRKUJSNSVIG-UHFFFAOYSA-N
XLogP2.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate (CID 56771997) is methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate is CCOc1ccc(CN2CCC(=O)C(C(=O)OC)C2)cc1OCC.
What is the InChIKey of methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate?
The InChIKey is OFJXRKUJSNSVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-23-16-7-6-13(10-17(16)24-5-2)11-19-9-8-15(20)14(12-19)18(21)22-3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate?
methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 56771997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).