4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid

C23H31NO6 — CID 162281726

IUPAC4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H31NO6/c25-20(16-17-9-11-18(12-10-17)23(29)30)14-13-19-6-5-7-21(26)24(19)15-4-2-1-3-8-22(27)28/h9-14,19-20,25H,1-8,15-16H2,(H,27,28)(H,29,30)/t19-,20?/m1/s1
InChIKeyXWHFQTYWCIQTOD-FIWHBWSRSA-N
MW417.50 g/mol
LogP3.26
Rot. Bonds12

About 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid

4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid (PubChem CID 162281726) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
PubChem CID162281726
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H31NO6/c25-20(16-17-9-11-18(12-10-17)23(29)30)14-13-19-6-5-7-21(26)24(19)15-4-2-1-3-8-22(27)28/h9-14,19-20,25H,1-8,15-16H2,(H,27,28)(H,29,30)/t19-,20?/m1/s1
InChIKeyXWHFQTYWCIQTOD-FIWHBWSRSA-N
XLogP3.26
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 71121740
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
3-[3-[(2R)-2-[3-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 162280959
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid (CID 162281726) is 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid?
The InChIKey is XWHFQTYWCIQTOD-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H31NO6/c25-20(16-17-9-11-18(12-10-17)23(29)30)14-13-19-6-5-7-21(26)24(19)15-4-2-1-3-8-22(27)28/h9-14,19-20,25H,1-8,15-16H2,(H,27,28)(H,29,30)/t19-,20?/m1/s1.
What are the key properties of 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid?
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid is sourced from PubChem (CID 162281726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).