7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C22H31NO4 — CID 10287121

IUPAC7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H31NO4/c1-22(27,17-18-9-5-4-6-10-18)15-14-19-12-13-20(24)23(19)16-8-3-2-7-11-21(25)26/h4-6,9-10,14-15,19,27H,2-3,7-8,11-13,16-17H2,1H3,(H,25,26)/b15-14+/t19-,22?/m1/s1
InChIKeyIGVPZJXNGDQLRO-MUEFQPRUSA-N
MW373.49 g/mol
LogP3.56
Rot. Bonds11

About 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10287121) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10287121
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H31NO4/c1-22(27,17-18-9-5-4-6-10-18)15-14-19-12-13-20(24)23(19)16-8-3-2-7-11-21(25)26/h4-6,9-10,14-15,19,27H,2-3,7-8,11-13,16-17H2,1H3,(H,25,26)/b15-14+/t19-,22?/m1/s1
InChIKeyIGVPZJXNGDQLRO-MUEFQPRUSA-N
XLogP3.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10287121) is 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is IGVPZJXNGDQLRO-MUEFQPRUSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(27,17-18-9-5-4-6-10-18)15-14-19-12-13-20(24)23(19)16-8-3-2-7-11-21(25)26/h4-6,9-10,14-15,19,27H,2-3,7-8,11-13,16-17H2,1H3,(H,25,26)/b15-14+/t19-,22?/m1/s1.
What are the key properties of 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 373.49 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10287121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).