(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate

C11H13NO4 — CID 163849463

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate
SMILES[H]/N=C(\C=C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H13NO4/c1-2-7(12)11(14)15-8-4-3-6-5-9(8)16-10(6)13/h2,6,8-9,12H,1,3-5H2/b12-7+
InChIKeyOTBRJRMGZZFXJN-KPKJPENVSA-N
MW223.23 g/mol
LogP0.83
Rot. Bonds3

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate (PubChem CID 163849463) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate
PubChem CID163849463
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate
SMILES[H]/N=C(\C=C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H13NO4/c1-2-7(12)11(14)15-8-4-3-6-5-9(8)16-10(6)13/h2,6,8-9,12H,1,3-5H2/b12-7+
InChIKeyOTBRJRMGZZFXJN-KPKJPENVSA-N
XLogP0.83
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate (CID 163849463) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate is [H]/N=C(\C=C)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate?
The InChIKey is OTBRJRMGZZFXJN-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-7(12)11(14)15-8-4-3-6-5-9(8)16-10(6)13/h2,6,8-9,12H,1,3-5H2/b12-7+.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate has a molecular weight of 223.23 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-iminobut-3-enoate is sourced from PubChem (CID 163849463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).