methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate

C21H37NO4 — CID 10021899

IUPACmethyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate
SMILESCCCCCC(=O)CCC1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18H,3-17H2,1-2H3
InChIKeyNPNRXQGKRVJVGF-UHFFFAOYSA-N
MW367.53 g/mol
LogP4.42
Rot. Bonds14

About methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate

methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate (PubChem CID 10021899) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate
PubChem CID10021899
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Namemethyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate
SMILESCCCCCC(=O)CCC1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18H,3-17H2,1-2H3
InChIKeyNPNRXQGKRVJVGF-UHFFFAOYSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 10707264
Methyl 2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 11436138
Methyl 2-methyl-6-(4-oxoundecyl)piperidine-1-carboxylate
CID 13295718
methyl (2R,6S)-2-[(2S)-2-acetyloxypentyl]-6-(2-oxopentyl)piperidine-1-carboxylate
CID 11121809
7-[2-(3-Hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 9975509
7-[2-Oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoic acid
CID 10043659
7-[2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 10044613
7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 11210470
7-[(R)-2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 11406036
Octadecyl 2-[6-(dimethylamino)-3-oxohexyl]piperidine-1-carboxylate
CID 18789411
Ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate
CID 20563100
Ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate
CID 20563114

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate (CID 10021899) is methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate is CCCCCC(=O)CCC1CCCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate?
The InChIKey is NPNRXQGKRVJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18H,3-17H2,1-2H3.
What are the key properties of methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate?
methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate has a molecular weight of 367.53 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoate is sourced from PubChem (CID 10021899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).