7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid

C22H27NO5 — CID 71126020

IUPAC7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)CCC[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C22H27NO5/c24-19(17-28-20-10-4-3-5-11-20)15-14-18-9-8-12-21(25)23(18)16-7-2-1-6-13-22(26)27/h3-5,10-11,14-15,18-19,24H,1,6,8-9,12-13,16-17H2,(H,26,27)/b15-14+/t18-,19?/m1/s1
InChIKeyJIYINFYULSWPAK-JYQXRGBBSA-N
MW385.46 g/mol
LogP2.62
Rot. Bonds9

About 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid

7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid (PubChem CID 71126020) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
PubChem CID71126020
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)CCC[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C22H27NO5/c24-19(17-28-20-10-4-3-5-11-20)15-14-18-9-8-12-21(25)23(18)16-7-2-1-6-13-22(26)27/h3-5,10-11,14-15,18-19,24H,1,6,8-9,12-13,16-17H2,(H,26,27)/b15-14+/t18-,19?/m1/s1
InChIKeyJIYINFYULSWPAK-JYQXRGBBSA-N
XLogP2.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 90731232
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788370
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
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
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid
CID 59793835
(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
CID 58828575
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid (CID 71126020) is 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid is O=C(O)CCCC#CCN1C(=O)CCC[C@@H]1/C=C/C(O)COc1ccccc1.
What is the InChIKey of 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The InChIKey is JIYINFYULSWPAK-JYQXRGBBSA-N. The full InChI is InChI=1S/C22H27NO5/c24-19(17-28-20-10-4-3-5-11-20)15-14-18-9-8-12-21(25)23(18)16-7-2-1-6-13-22(26)27/h3-5,10-11,14-15,18-19,24H,1,6,8-9,12-13,16-17H2,(H,26,27)/b15-14+/t18-,19?/m1/s1.
What are the key properties of 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 71126020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).