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

C22H26N2O5 — CID 162280974

IUPAC2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
SMILESN#Cc1ccccc1CC(O)C=C[C@H]1CCCC(=O)N1CC=CCOCC(=O)O
InChIInChI=1S/C22H26N2O5/c23-15-18-7-2-1-6-17(18)14-20(25)11-10-19-8-5-9-21(26)24(19)12-3-4-13-29-16-22(27)28/h1-4,6-7,10-11,19-20,25H,5,8-9,12-14,16H2,(H,27,28)/t19-,20?/m1/s1
InChIKeyDBVHJLBEZOWFAH-FIWHBWSRSA-N
MW398.46 g/mol
LogP2.06
Rot. Bonds10

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

2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid (PubChem CID 162280974) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
PubChem CID162280974
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
SMILESN#Cc1ccccc1CC(O)C=C[C@H]1CCCC(=O)N1CC=CCOCC(=O)O
InChIInChI=1S/C22H26N2O5/c23-15-18-7-2-1-6-17(18)14-20(25)11-10-19-8-5-9-21(26)24(19)12-3-4-13-29-16-22(27)28/h1-4,6-7,10-11,19-20,25H,5,8-9,12-14,16H2,(H,27,28)/t19-,20?/m1/s1
InChIKeyDBVHJLBEZOWFAH-FIWHBWSRSA-N
XLogP2.06
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
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-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-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162283213
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-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
CID 67317324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid (CID 162280974) is 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid is N#Cc1ccccc1CC(O)C=C[C@H]1CCCC(=O)N1CC=CCOCC(=O)O.
What is the InChIKey of 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
The InChIKey is DBVHJLBEZOWFAH-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H26N2O5/c23-15-18-7-2-1-6-17(18)14-20(25)11-10-19-8-5-9-21(26)24(19)12-3-4-13-29-16-22(27)28/h1-4,6-7,10-11,19-20,25H,5,8-9,12-14,16H2,(H,27,28)/t19-,20?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid?
2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 162280974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).