methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate

C22H27NO5 — CID 69020288

IUPACmethyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
SMILESCOC(=O)COCC#CCN1C(=O)CCC[C@@H]1/C=C/C(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/h2-4,8-9,12-13,19-20,24H,7,10-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1
InChIKeyMPJDUXHLHXNNQG-QFJWKLLCSA-N
MW385.46 g/mol
LogP1.72
Rot. Bonds8

About methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate

methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate (PubChem CID 69020288) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
PubChem CID69020288
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
SMILESCOC(=O)COCC#CCN1C(=O)CCC[C@@H]1/C=C/C(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/h2-4,8-9,12-13,19-20,24H,7,10-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1
InChIKeyMPJDUXHLHXNNQG-QFJWKLLCSA-N
XLogP1.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate?
The IUPAC name of methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate (CID 69020288) is methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate is COC(=O)COCC#CCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate?
The InChIKey is MPJDUXHLHXNNQG-QFJWKLLCSA-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/h2-4,8-9,12-13,19-20,24H,7,10-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1.
What are the key properties of methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate?
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate has a molecular weight of 385.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate is sourced from PubChem (CID 69020288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).