[(E)-oxolan-3-ylmethylideneamino] acetate

C7H11NO3 — CID 87078938

IUPAC[(E)-oxolan-3-ylmethylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCOC1
InChIInChI=1S/C7H11NO3/c1-6(9)11-8-4-7-2-3-10-5-7/h4,7H,2-3,5H2,1H3/b8-4+
InChIKeyGVOFRSGJJFRIFY-XBXARRHUSA-N
MW157.17 g/mol
LogP0.57
Rot. Bonds2

About [(E)-oxolan-3-ylmethylideneamino] acetate

[(E)-oxolan-3-ylmethylideneamino] acetate (PubChem CID 87078938) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is [(E)-oxolan-3-ylmethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-oxolan-3-ylmethylideneamino] acetate
PubChem CID87078938
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name[(E)-oxolan-3-ylmethylideneamino] acetate
SMILESCC(=O)O/N=C/C1CCOC1
InChIInChI=1S/C7H11NO3/c1-6(9)11-8-4-7-2-3-10-5-7/h4,7H,2-3,5H2,1H3/b8-4+
InChIKeyGVOFRSGJJFRIFY-XBXARRHUSA-N
XLogP0.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oxolan-3-ylmethylideneamino] acetate?
The IUPAC name of [(E)-oxolan-3-ylmethylideneamino] acetate (CID 87078938) is [(E)-oxolan-3-ylmethylideneamino] acetate.
What is the SMILES notation for [(E)-oxolan-3-ylmethylideneamino] acetate?
The canonical SMILES for [(E)-oxolan-3-ylmethylideneamino] acetate is CC(=O)O/N=C/C1CCOC1.
What is the InChIKey of [(E)-oxolan-3-ylmethylideneamino] acetate?
The InChIKey is GVOFRSGJJFRIFY-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(9)11-8-4-7-2-3-10-5-7/h4,7H,2-3,5H2,1H3/b8-4+.
What are the key properties of [(E)-oxolan-3-ylmethylideneamino] acetate?
[(E)-oxolan-3-ylmethylideneamino] acetate has a molecular weight of 157.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oxolan-3-ylmethylideneamino] acetate is sourced from PubChem (CID 87078938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).