methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate

C8H11NO4 — CID 12692418

IUPACmethyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COC1CC(=O)N1
InChIInChI=1S/C8H11NO4/c1-12-8(11)3-2-4-13-7-5-6(10)9-7/h2-3,7H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyYPRYLFGSGMAOTL-NSCUHMNNSA-N
MW185.18 g/mol
LogP-0.42
Rot. Bonds4

About methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate

methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate (PubChem CID 12692418) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate
PubChem CID12692418
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COC1CC(=O)N1
InChIInChI=1S/C8H11NO4/c1-12-8(11)3-2-4-13-7-5-6(10)9-7/h2-3,7H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyYPRYLFGSGMAOTL-NSCUHMNNSA-N
XLogP-0.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
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 methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate?
The IUPAC name of methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate (CID 12692418) is methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate is COC(=O)/C=C/COC1CC(=O)N1.
What is the InChIKey of methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate?
The InChIKey is YPRYLFGSGMAOTL-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11NO4/c1-12-8(11)3-2-4-13-7-5-6(10)9-7/h2-3,7H,4-5H2,1H3,(H,9,10)/b3-2+.
What are the key properties of methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate?
methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate has a molecular weight of 185.18 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate is sourced from PubChem (CID 12692418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).