methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate

C22H27NO5 — CID 69022439

IUPACmethyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
SMILESCOC(=O)COCC#CCN1C(=O)CCCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-27-22(26)17-28-15-6-5-14-23-19(10-7-11-21(23)25)12-13-20(24)16-18-8-3-2-4-9-18/h2-4,8-9,19H,7,10-17H2,1H3
InChIKeyQZNXWFHWWCFCHI-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.15
Rot. Bonds9

About methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate

methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate (PubChem CID 69022439) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
PubChem CID69022439
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
SMILESCOC(=O)COCC#CCN1C(=O)CCCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-27-22(26)17-28-15-6-5-14-23-19(10-7-11-21(23)25)12-13-20(24)16-18-8-3-2-4-9-18/h2-4,8-9,19H,7,10-17H2,1H3
InChIKeyQZNXWFHWWCFCHI-UHFFFAOYSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]butoxy]acetate
CID 23586858
methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate
CID 11749537
methyl 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020288
methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 10001575
7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
CID 58828594
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 151620583
methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
CID 69020340
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate?
The IUPAC name of methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate (CID 69022439) is methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate is COC(=O)COCC#CCN1C(=O)CCCC1CCC(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate?
The InChIKey is QZNXWFHWWCFCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-27-22(26)17-28-15-6-5-14-23-19(10-7-11-21(23)25)12-13-20(24)16-18-8-3-2-4-9-18/h2-4,8-9,19H,7,10-17H2,1H3.
What are the key properties of methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate?
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate has a molecular weight of 385.46 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate is sourced from PubChem (CID 69022439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).