ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate

C15H16FNO4 — CID 54117354

IUPACethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-2-21-15(20)13(18)12-4-3-9-17(12)14(19)10-5-7-11(16)8-6-10/h5-8,12H,2-4,9H2,1H3
InChIKeyNLGHKSFNAWJWQA-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate

ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 54117354) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
PubChem CID54117354
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Nameethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-2-21-15(20)13(18)12-4-3-9-17(12)14(19)10-5-7-11(16)8-6-10/h5-8,12H,2-4,9H2,1H3
InChIKeyNLGHKSFNAWJWQA-UHFFFAOYSA-N
XLogP1.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
CID 15021098
N-(3,5-dimethylphenyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 46745579
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 95312023
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
ethyl 1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 115900329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate (CID 54117354) is ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)C1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate?
The InChIKey is NLGHKSFNAWJWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-2-21-15(20)13(18)12-4-3-9-17(12)14(19)10-5-7-11(16)8-6-10/h5-8,12H,2-4,9H2,1H3.
What are the key properties of ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate?
ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 293.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 54117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).