3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate

C16H25NO6 — CID 174977405

IUPAC3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCN1CCCC(OC(=O)CC(C)=O)C1
InChIInChI=1S/C16H25NO6/c1-12(18)9-15(20)22-8-4-7-17-6-3-5-14(11-17)23-16(21)10-13(2)19/h14H,3-11H2,1-2H3
InChIKeyCQHRNLVWCNBLHG-UHFFFAOYSA-N
MW327.38 g/mol
LogP0.89
Rot. Bonds9

About 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate

3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate (PubChem CID 174977405) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate
PubChem CID174977405
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCN1CCCC(OC(=O)CC(C)=O)C1
InChIInChI=1S/C16H25NO6/c1-12(18)9-15(20)22-8-4-7-17-6-3-5-14(11-17)23-16(21)10-13(2)19/h14H,3-11H2,1-2H3
InChIKeyCQHRNLVWCNBLHG-UHFFFAOYSA-N
XLogP0.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxypiperidin-1-yl)butanehydrazide
CID 102968724
4-[3-[2-(methylamino)ethoxy]piperidin-1-yl]butan-2-one
CID 167558565
bis[(3R)-1-methylpiperidin-3-yl] pentanedioate
CID 6363199
ethyl 1-(3-methylsulfonyloxypropyl)piperidine-3-carboxylate
CID 19261841
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
methyl 1-(5-aminopentyl)piperidine-3-carboxylate
CID 115533740
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
CID 157257666
CID 157257666
4-(3-propoxypiperidin-1-yl)-N-propylbutan-1-amine
CID 62411709
methyl 1-(4-aminobutyl)piperidine-3-carboxylate
CID 115533732

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate?
The IUPAC name of 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate (CID 174977405) is 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate.
What is the SMILES notation for 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate?
The canonical SMILES for 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate is CC(=O)CC(=O)OCCCN1CCCC(OC(=O)CC(C)=O)C1.
What is the InChIKey of 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate?
The InChIKey is CQHRNLVWCNBLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-12(18)9-15(20)22-8-4-7-17-6-3-5-14(11-17)23-16(21)10-13(2)19/h14H,3-11H2,1-2H3.
What are the key properties of 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate?
3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate has a molecular weight of 327.38 g/mol, XLogP of 0.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxobutanoyloxy)piperidin-1-yl]propyl 3-oxobutanoate is sourced from PubChem (CID 174977405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).