ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate

C21H29NO5 — CID 88657926

IUPACethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate
SMILESCCOC(=O)C(O)CCCCC1CCN(OCc2ccccc2)C(=C=O)C1
InChIInChI=1S/C21H29NO5/c1-2-26-21(25)20(24)11-7-6-8-17-12-13-22(19(14-17)15-23)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,20,24H,2,6-8,11-14,16H2,1H3
InChIKeyGSLLJUMPRFIKHG-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.03
Rot. Bonds10

About ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate

ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate (PubChem CID 88657926) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate
PubChem CID88657926
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate
SMILESCCOC(=O)C(O)CCCCC1CCN(OCc2ccccc2)C(=C=O)C1
InChIInChI=1S/C21H29NO5/c1-2-26-21(25)20(24)11-7-6-8-17-12-13-22(19(14-17)15-23)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,20,24H,2,6-8,11-14,16H2,1H3
InChIKeyGSLLJUMPRFIKHG-UHFFFAOYSA-N
XLogP3.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate?
The IUPAC name of ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate (CID 88657926) is ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate.
What is the SMILES notation for ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate?
The canonical SMILES for ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate is CCOC(=O)C(O)CCCCC1CCN(OCc2ccccc2)C(=C=O)C1.
What is the InChIKey of ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate?
The InChIKey is GSLLJUMPRFIKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-2-26-21(25)20(24)11-7-6-8-17-12-13-22(19(14-17)15-23)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,20,24H,2,6-8,11-14,16H2,1H3.
What are the key properties of ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate?
ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate has a molecular weight of 375.47 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-6-[2-(oxomethylidene)-1-phenylmethoxypiperidin-4-yl]hexanoate is sourced from PubChem (CID 88657926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).