4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one

C13H16N2O3 — CID 112534737

IUPAC4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CC(N)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-11-5-3-9(4-6-11)13(17)15-8-10(14)7-12(15)16/h3-6,10H,2,7-8,14H2,1H3
InChIKeyDKICPCJIPSILAM-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.79
Rot. Bonds3

About 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one

4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one (PubChem CID 112534737) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one
PubChem CID112534737
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CC(N)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-11-5-3-9(4-6-11)13(17)15-8-10(14)7-12(15)16/h3-6,10H,2,7-8,14H2,1H3
InChIKeyDKICPCJIPSILAM-UHFFFAOYSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one (CID 112534737) is 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one is CCOc1ccc(C(=O)N2CC(N)CC2=O)cc1.
What is the InChIKey of 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one?
The InChIKey is DKICPCJIPSILAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-11-5-3-9(4-6-11)13(17)15-8-10(14)7-12(15)16/h3-6,10H,2,7-8,14H2,1H3.
What are the key properties of 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one?
4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 112534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).