(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate

C14H16N2O5 — CID 58186340

IUPAC(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILES[C-]#[N+]C12CC(CCC1OC(=O)CNC(=O)C(=C)C)C(=O)O2
InChIInChI=1S/C14H16N2O5/c1-8(2)12(18)16-7-11(17)20-10-5-4-9-6-14(10,15-3)21-13(9)19/h9-10H,1,4-7H2,2H3,(H,16,18)
InChIKeyDOZKFTSBDLYUGS-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.56
Rot. Bonds4

About (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate

(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate (PubChem CID 58186340) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
PubChem CID58186340
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
SMILES[C-]#[N+]C12CC(CCC1OC(=O)CNC(=O)C(=C)C)C(=O)O2
InChIInChI=1S/C14H16N2O5/c1-8(2)12(18)16-7-11(17)20-10-5-4-9-6-14(10,15-3)21-13(9)19/h9-10H,1,4-7H2,2H3,(H,16,18)
InChIKeyDOZKFTSBDLYUGS-UHFFFAOYSA-N
XLogP0.56
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate (CID 58186340) is (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate is [C-]#[N+]C12CC(CCC1OC(=O)CNC(=O)C(=C)C)C(=O)O2.
What is the InChIKey of (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is DOZKFTSBDLYUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8(2)12(18)16-7-11(17)20-10-5-4-9-6-14(10,15-3)21-13(9)19/h9-10H,1,4-7H2,2H3,(H,16,18).
What are the key properties of (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate?
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 292.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 58186340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).