ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate

C13H14FNO4 — CID 3732923

IUPACethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(O)CC1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(17)11-10(7-15(18)12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11,18H,2,7H2,1H3
InChIKeyQBFNJIRHZGGZRF-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.32
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate

ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate (PubChem CID 3732923) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
PubChem CID3732923
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(O)CC1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(17)11-10(7-15(18)12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11,18H,2,7H2,1H3
InChIKeyQBFNJIRHZGGZRF-UHFFFAOYSA-N
XLogP1.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 313653
Methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 658845
Ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 659775
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 135001113
Tert-butyl 4-(4-fluorophenyl)-5-oxo-1,2-oxazolidine-2-carboxylate
CID 176438682
Methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841204
ethyl (3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 40476238
Ethyl (4r,3s)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 67206657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate (CID 3732923) is ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)N(O)CC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate?
The InChIKey is QBFNJIRHZGGZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-19-13(17)11-10(7-15(18)12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11,18H,2,7H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).