ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate

C11H19NO3 — CID 59412172

IUPACethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate
SMILESCCCN1CC(C(=O)CC(=O)OCC)C1
InChIInChI=1S/C11H19NO3/c1-3-5-12-7-9(8-12)10(13)6-11(14)15-4-2/h9H,3-8H2,1-2H3
InChIKeyZDOWMCOTBYJPSU-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.85
Rot. Bonds6

About ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate

ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate (PubChem CID 59412172) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate
PubChem CID59412172
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate
SMILESCCCN1CC(C(=O)CC(=O)OCC)C1
InChIInChI=1S/C11H19NO3/c1-3-5-12-7-9(8-12)10(13)6-11(14)15-4-2/h9H,3-8H2,1-2H3
InChIKeyZDOWMCOTBYJPSU-UHFFFAOYSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate (CID 59412172) is ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate is CCCN1CC(C(=O)CC(=O)OCC)C1.
What is the InChIKey of ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate?
The InChIKey is ZDOWMCOTBYJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-12-7-9(8-12)10(13)6-11(14)15-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate?
ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate has a molecular weight of 213.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate is sourced from PubChem (CID 59412172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).