7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid

C23H34FNO4 — CID 58804769

IUPAC7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1ccc(F)c(CC(O)CC[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H34FNO4/c1-17-10-13-21(24)18(15-17)16-20(26)12-11-19-7-6-8-22(27)25(19)14-5-3-2-4-9-23(28)29/h10,13,15,19-20,26H,2-9,11-12,14,16H2,1H3,(H,28,29)/t19-,20?/m1/s1
InChIKeyIZKUSFHQQMVVKX-FIWHBWSRSA-N
MW407.53 g/mol
LogP4.23
Rot. Bonds12

About 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 58804769) has the molecular formula C23H34FNO4 and a molecular weight of 407.53 g/mol. Its IUPAC name is 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID58804769
Molecular FormulaC23H34FNO4
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Name7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1ccc(F)c(CC(O)CC[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H34FNO4/c1-17-10-13-21(24)18(15-17)16-20(26)12-11-19-7-6-8-22(27)25(19)14-5-3-2-4-9-23(28)29/h10,13,15,19-20,26H,2-9,11-12,14,16H2,1H3,(H,28,29)/t19-,20?/m1/s1
InChIKeyIZKUSFHQQMVVKX-FIWHBWSRSA-N
XLogP4.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
7-((S)-2-((R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10113454
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
7-{(R)-2-[(E)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289792
7-((S)-2-((R)-3-hydroxy-4-(3-(2-methoxyethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409743
7-[(S)-2-((R)-4-biphenyl-3-yl-3-hydroxy-butyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44409712
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
7-(2-(3-Hydroxy-5-phenylpentyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409892
Methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020947
propan-2-yl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 9890033
ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 10049764

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 58804769) is 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid is Cc1ccc(F)c(CC(O)CC[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is IZKUSFHQQMVVKX-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H34FNO4/c1-17-10-13-21(24)18(15-17)16-20(26)12-11-19-7-6-8-22(27)25(19)14-5-3-2-4-9-23(28)29/h10,13,15,19-20,26H,2-9,11-12,14,16H2,1H3,(H,28,29)/t19-,20?/m1/s1.
What are the key properties of 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 407.53 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 58804769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).