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

C22H29NO5 — CID 11749537

IUPACmethyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate
SMILESCOC(=O)COC/C=C\CN1C(=O)CCC[C@@H]1CCC(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO5/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/h2-6,8-9,19H,7,10-17H2,1H3/b6-5-/t19-/m1/s1
InChIKeyAZAVKDBACSUNJM-SFFCAUCYSA-N
MW387.48 g/mol
LogP2.71
Rot. Bonds11

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

methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate (PubChem CID 11749537) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate
PubChem CID11749537
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namemethyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate
SMILESCOC(=O)COC/C=C\CN1C(=O)CCC[C@@H]1CCC(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO5/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/h2-6,8-9,19H,7,10-17H2,1H3/b6-5-/t19-/m1/s1
InChIKeyAZAVKDBACSUNJM-SFFCAUCYSA-N
XLogP2.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]butoxy]acetate
CID 23586858
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-ynoxy]acetate
CID 69022439
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
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
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-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate
CID 69020937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate?
The IUPAC name of methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate (CID 11749537) is methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate.
What is the SMILES notation for methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate?
The canonical SMILES for methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate is COC(=O)COC/C=C\CN1C(=O)CCC[C@@H]1CCC(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate?
The InChIKey is AZAVKDBACSUNJM-SFFCAUCYSA-N. The full InChI is InChI=1S/C22H29NO5/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/h2-6,8-9,19H,7,10-17H2,1H3/b6-5-/t19-/m1/s1.
What are the key properties of methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate?
methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-[(6R)-2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]but-2-enoxy]acetate is sourced from PubChem (CID 11749537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).