3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid

C21H27NO5 — CID 71209725

IUPAC3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
SMILESO=C(O)CCO/C=C\CN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H27NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,5-7,10-11,14,18-19,23H,4,8-9,12-13,15-16H2,(H,25,26)/b11-10+,14-5-/t18-,19?/m1/s1
InChIKeyOXBWUXMXUHZKCY-WBROFJEASA-N
MW373.45 g/mol
LogP2.53
Rot. Bonds10

About 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid

3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid (PubChem CID 71209725) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid.

Molecular Properties

Compound Name3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
PubChem CID71209725
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
SMILESO=C(O)CCO/C=C\CN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H27NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,5-7,10-11,14,18-19,23H,4,8-9,12-13,15-16H2,(H,25,26)/b11-10+,14-5-/t18-,19?/m1/s1
InChIKeyOXBWUXMXUHZKCY-WBROFJEASA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
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 (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
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
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 162280959
2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 162280974
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid?
The IUPAC name of 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid (CID 71209725) is 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid.
What is the SMILES notation for 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid?
The canonical SMILES for 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid is O=C(O)CCO/C=C\CN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid?
The InChIKey is OXBWUXMXUHZKCY-WBROFJEASA-N. The full InChI is InChI=1S/C21H27NO5/c23-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(24)22(18)13-5-14-27-15-12-21(25)26/h1-3,5-7,10-11,14,18-19,23H,4,8-9,12-13,15-16H2,(H,25,26)/b11-10+,14-5-/t18-,19?/m1/s1.
What are the key properties of 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid?
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid is sourced from PubChem (CID 71209725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).