N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide

C14H15N3O4 — CID 6871651

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C14H15N3O4/c18-13(14(19)17-5-1-2-6-17)16-15-8-10-3-4-11-12(7-10)21-9-20-11/h3-4,7-8H,1-2,5-6,9H2,(H,16,18)/b15-8+
InChIKeyLRGFTIDKLNVRRQ-OVCLIPMQSA-N
MW289.29 g/mol
LogP0.49
Rot. Bonds2

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide (PubChem CID 6871651) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
PubChem CID6871651
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C14H15N3O4/c18-13(14(19)17-5-1-2-6-17)16-15-8-10-3-4-11-12(7-10)21-9-20-11/h3-4,7-8H,1-2,5-6,9H2,(H,16,18)/b15-8+
InChIKeyLRGFTIDKLNVRRQ-OVCLIPMQSA-N
XLogP0.49
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide (CID 6871651) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide is O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide?
The InChIKey is LRGFTIDKLNVRRQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-13(14(19)17-5-1-2-6-17)16-15-8-10-3-4-11-12(7-10)21-9-20-11/h3-4,7-8H,1-2,5-6,9H2,(H,16,18)/b15-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide has a molecular weight of 289.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 6871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).