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

C22H32FNO4 — CID 58804824

IUPAC7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1F
InChIInChI=1S/C22H32FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h4-5,8,10,18-19,25H,1-3,6-7,9,11-16H2,(H,27,28)/t18-,19?/m1/s1
InChIKeyVITBYEMSIJPOBJ-MRTLOADZSA-N
MW393.50 g/mol
LogP3.93
Rot. Bonds12

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

7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 58804824) has the molecular formula C22H32FNO4 and a molecular weight of 393.50 g/mol. Its IUPAC name is 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID58804824
Molecular FormulaC22H32FNO4
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1F
InChIInChI=1S/C22H32FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h4-5,8,10,18-19,25H,1-3,6-7,9,11-16H2,(H,27,28)/t18-,19?/m1/s1
InChIKeyVITBYEMSIJPOBJ-MRTLOADZSA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.93
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-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
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
Cyclopentyl-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 56783974
Methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020947
2-(4-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]ethanone
CID 16674827
3-[1-[4-(3-Fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 120247653
propan-2-yl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 9890033

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 58804824) is 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccccc1F.
What is the InChIKey of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is VITBYEMSIJPOBJ-MRTLOADZSA-N. The full InChI is InChI=1S/C22H32FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h4-5,8,10,18-19,25H,1-3,6-7,9,11-16H2,(H,27,28)/t18-,19?/m1/s1.
What are the key properties of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 393.50 g/mol, XLogP of 3.93, 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-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 58804824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).