3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate

C15H25NO6 — CID 135160433

IUPAC3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CCN1CCC(OC(=O)CC(=O)OCC)CC1
InChIInChI=1S/C15H25NO6/c1-3-20-13(17)7-10-16-8-5-12(6-9-16)22-15(19)11-14(18)21-4-2/h12H,3-11H2,1-2H3
InChIKeyVBCUFAAXBCAGJO-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.90
Rot. Bonds8

About 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate

3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate (PubChem CID 135160433) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate
PubChem CID135160433
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CCN1CCC(OC(=O)CC(=O)OCC)CC1
InChIInChI=1S/C15H25NO6/c1-3-20-13(17)7-10-16-8-5-12(6-9-16)22-15(19)11-14(18)21-4-2/h12H,3-11H2,1-2H3
InChIKeyVBCUFAAXBCAGJO-UHFFFAOYSA-N
XLogP0.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate (CID 135160433) is 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate is CCOC(=O)CCN1CCC(OC(=O)CC(=O)OCC)CC1.
What is the InChIKey of 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate?
The InChIKey is VBCUFAAXBCAGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-3-20-13(17)7-10-16-8-5-12(6-9-16)22-15(19)11-14(18)21-4-2/h12H,3-11H2,1-2H3.
What are the key properties of 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate?
3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate has a molecular weight of 315.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate is sourced from PubChem (CID 135160433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).