2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid

C21H27NO5 — CID 90816820

IUPAC2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COCC=CCN1C(=O)CCCC1C=C[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H27NO5/c23-19(15-17-7-2-1-3-8-17)12-11-18-9-6-10-20(24)22(18)13-4-5-14-27-16-21(25)26/h1-5,7-8,11-12,18-19,23H,6,9-10,13-16H2,(H,25,26)/t18?,19-/m0/s1
InChIKeyGGJABLGRUUTZLD-GGYWPGCISA-N
MW373.45 g/mol
LogP2.18
Rot. Bonds10

About 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid

2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid (PubChem CID 90816820) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
PubChem CID90816820
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COCC=CCN1C(=O)CCCC1C=C[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H27NO5/c23-19(15-17-7-2-1-3-8-17)12-11-18-9-6-10-20(24)22(18)13-4-5-14-27-16-21(25)26/h1-5,7-8,11-12,18-19,23H,6,9-10,13-16H2,(H,25,26)/t18?,19-/m0/s1
InChIKeyGGJABLGRUUTZLD-GGYWPGCISA-N
XLogP2.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 162280974
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
CID 71209725
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
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
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162280973
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid (CID 90816820) is 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid is O=C(O)COCC=CCN1C(=O)CCCC1C=C[C@H](O)Cc1ccccc1.
What is the InChIKey of 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The InChIKey is GGJABLGRUUTZLD-GGYWPGCISA-N. The full InChI is InChI=1S/C21H27NO5/c23-19(15-17-7-2-1-3-8-17)12-11-18-9-6-10-20(24)22(18)13-4-5-14-27-16-21(25)26/h1-5,7-8,11-12,18-19,23H,6,9-10,13-16H2,(H,25,26)/t18?,19-/m0/s1.
What are the key properties of 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid has a molecular weight of 373.45 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 90816820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).