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[2-Oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] 4-nitrobenzoate

HCID 19909892
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
O=C(OC1CCN(CC#CCN2CCCC2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIKey
DXHXKEJDVRKTDD-UHFFFAOYSA-N
Molecular formula
C19H21N3O5
Average molar mass
371.4 g/mol

Names & identifiers

Preferred name
[2-Oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] 4-nitrobenzoate
IUPAC
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] 4-nitrobenzoate

Names & synonyms

SCHEMBL9190859

Database identifiers

PubChem CID
19909892

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
95.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
27
Formal charge
0
Complexity
633

Related reactions

1 records
New reaction record
HRID 149373 reaction equation
HRID 149373As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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