7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid

C22H31NO3 — CID 149297303

IUPAC7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/CCc1ccccc1
InChIInChI=1S/C22H31NO3/c24-21-16-10-15-20(14-8-7-13-19-11-4-3-5-12-19)23(21)18-9-2-1-6-17-22(25)26/h3-5,8,11-12,14,20H,1-2,6-7,9-10,13,15-18H2,(H,25,26)/b14-8+/t20-/m0/s1
InChIKeyXWAVYIYWLMLNSP-MXECYCPESA-N
MW357.49 g/mol
LogP4.59
Rot. Bonds11

About 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid

7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid (PubChem CID 149297303) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
PubChem CID149297303
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/CCc1ccccc1
InChIInChI=1S/C22H31NO3/c24-21-16-10-15-20(14-8-7-13-19-11-4-3-5-12-19)23(21)18-9-2-1-6-17-22(25)26/h3-5,8,11-12,14,20H,1-2,6-7,9-10,13,15-18H2,(H,25,26)/b14-8+/t20-/m0/s1
InChIKeyXWAVYIYWLMLNSP-MXECYCPESA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
CID 173142866
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
CID 142974159
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
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid (CID 149297303) is 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/CCc1ccccc1.
What is the InChIKey of 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid?
The InChIKey is XWAVYIYWLMLNSP-MXECYCPESA-N. The full InChI is InChI=1S/C22H31NO3/c24-21-16-10-15-20(14-8-7-13-19-11-4-3-5-12-19)23(21)18-9-2-1-6-17-22(25)26/h3-5,8,11-12,14,20H,1-2,6-7,9-10,13,15-18H2,(H,25,26)/b14-8+/t20-/m0/s1.
What are the key properties of 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid?
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid has a molecular weight of 357.49 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid is sourced from PubChem (CID 149297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).