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 (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 11391819
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl (4S,6S,7R)-4-(4-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331254
ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991

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).