methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate

C14H17N3O3 — CID 21310233

IUPACmethyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate
SMILESCOC(=O)CO/N=C/N1CCC/C1=N\c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)10-20-15-11-17-9-5-8-13(17)16-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/b15-11+,16-13+
InChIKeyJHXBKEYHXSBOMS-NWFDBUFXSA-N
MW275.31 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate

methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate (PubChem CID 21310233) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate
PubChem CID21310233
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate
SMILESCOC(=O)CO/N=C/N1CCC/C1=N\c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)10-20-15-11-17-9-5-8-13(17)16-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/b15-11+,16-13+
InChIKeyJHXBKEYHXSBOMS-NWFDBUFXSA-N
XLogP1.95
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate?
The IUPAC name of methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate (CID 21310233) is methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate.
What is the SMILES notation for methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate?
The canonical SMILES for methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate is COC(=O)CO/N=C/N1CCC/C1=N\c1ccccc1.
What is the InChIKey of methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate?
The InChIKey is JHXBKEYHXSBOMS-NWFDBUFXSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-14(18)10-20-15-11-17-9-5-8-13(17)16-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/b15-11+,16-13+.
What are the key properties of methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate?
methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate has a molecular weight of 275.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(2-phenyliminopyrrolidin-1-yl)methylideneamino]oxyacetate is sourced from PubChem (CID 21310233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).