butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate

C15H20N2O3 — CID 168699215

IUPACbutyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(N)CC2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-8-20-15(19)11-4-6-13(7-5-11)17-10-12(16)9-14(17)18/h4-7,12H,2-3,8-10,16H2,1H3
InChIKeyXUSHVVBQZPDTTD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.71
Rot. Bonds5

About butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate

butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168699215) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168699215
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebutyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(N)CC2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-8-20-15(19)11-4-6-13(7-5-11)17-10-12(16)9-14(17)18/h4-7,12H,2-3,8-10,16H2,1H3
InChIKeyXUSHVVBQZPDTTD-UHFFFAOYSA-N
XLogP1.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
CID 168704840
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
4-(4-amino-2-oxopyrrolidin-1-yl)-N-ethylbenzamide
CID 168699248
butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548244
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9056132
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7543540
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate (CID 168699215) is butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate is CCCCOC(=O)c1ccc(N2CC(N)CC2=O)cc1.
What is the InChIKey of butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is XUSHVVBQZPDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-8-20-15(19)11-4-6-13(7-5-11)17-10-12(16)9-14(17)18/h4-7,12H,2-3,8-10,16H2,1H3.
What are the key properties of butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate?
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 276.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168699215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).