7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid

C20H37NO5 — CID 59654217

IUPAC7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCCOCC(C)(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H37NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h17,25H,3-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1
InChIKeySABSIDVJMPEPOT-DIAVIDTQSA-N
MW371.52 g/mol
LogP3.36
Rot. Bonds14

About 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 59654217) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID59654217
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCCOCC(C)(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H37NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h17,25H,3-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1
InChIKeySABSIDVJMPEPOT-DIAVIDTQSA-N
XLogP3.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 59654217) is 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid is CCCOCC(C)(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is SABSIDVJMPEPOT-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H37NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h17,25H,3-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 371.52 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybutyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 59654217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).