ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate

C20H29NO4 — CID 22168407

IUPACethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate
SMILESCCOC(=O)C(=O)CCCCC1CCN(OCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-2-24-20(23)19(22)11-7-6-8-17-12-14-21(15-13-17)25-16-18-9-4-3-5-10-18/h3-5,9-10,17H,2,6-8,11-16H2,1H3
InChIKeyPDSPEZBLSTULQC-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.52
Rot. Bonds10

About ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate

ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate (PubChem CID 22168407) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate
PubChem CID22168407
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nameethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate
SMILESCCOC(=O)C(=O)CCCCC1CCN(OCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-2-24-20(23)19(22)11-7-6-8-17-12-14-21(15-13-17)25-16-18-9-4-3-5-10-18/h3-5,9-10,17H,2,6-8,11-16H2,1H3
InChIKeyPDSPEZBLSTULQC-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 2-oxodecanoate
CID 18370296
ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
CID 123568478
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
4-tert-butyl-1-phenylmethoxypiperidine
CID 12722207
benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
CID 134392613
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
cyclopropyl-(4-phenylmethoxypiperazin-1-yl)methanone
CID 118075267
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 2-oxo-8-phenyloctanoate
CID 18371042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate?
The IUPAC name of ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate (CID 22168407) is ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate.
What is the SMILES notation for ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate?
The canonical SMILES for ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate is CCOC(=O)C(=O)CCCCC1CCN(OCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate?
The InChIKey is PDSPEZBLSTULQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-24-20(23)19(22)11-7-6-8-17-12-14-21(15-13-17)25-16-18-9-4-3-5-10-18/h3-5,9-10,17H,2,6-8,11-16H2,1H3.
What are the key properties of ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate?
ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate has a molecular weight of 347.45 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate is sourced from PubChem (CID 22168407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).