(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate

C13H17NO4 — CID 67963805

IUPAC(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate
SMILESC=CC(=O)N1C(=O)CC1OC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c1-2-10(15)14-11(16)8-12(14)18-13(17)9-6-4-3-5-7-9/h2,9,12H,1,3-8H2
InChIKeyJVNKHNNDJLYEEB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.38
Rot. Bonds3

About (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate

(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate (PubChem CID 67963805) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate
PubChem CID67963805
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate
SMILESC=CC(=O)N1C(=O)CC1OC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c1-2-10(15)14-11(16)8-12(14)18-13(17)9-6-4-3-5-7-9/h2,9,12H,1,3-8H2
InChIKeyJVNKHNNDJLYEEB-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate?
The IUPAC name of (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate (CID 67963805) is (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate is C=CC(=O)N1C(=O)CC1OC(=O)C1CCCCC1.
What is the InChIKey of (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate?
The InChIKey is JVNKHNNDJLYEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-10(15)14-11(16)8-12(14)18-13(17)9-6-4-3-5-7-9/h2,9,12H,1,3-8H2.
What are the key properties of (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate?
(4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 67963805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).