[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C21H19ClFNO5 — CID 55728475

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFNO5/c22-15-7-5-13(6-8-15)19(26)12-29-21(28)18-10-16(25)11-24(18)20(27)9-14-3-1-2-4-17(14)23/h1-8,16,18,25H,9-12H2
InChIKeyBNFHMMCYVBDMEC-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55728475) has the molecular formula C21H19ClFNO5 and a molecular weight of 419.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55728475
Molecular FormulaC21H19ClFNO5
Molecular Weight419.84 g/mol
Exact Mass419.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFNO5/c22-15-7-5-13(6-8-15)19(26)12-29-21(28)18-10-16(25)11-24(18)20(27)9-14-3-1-2-4-17(14)23/h1-8,16,18,25H,9-12H2
InChIKeyBNFHMMCYVBDMEC-UHFFFAOYSA-N
XLogP2.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55728411
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999022
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23904314
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55998493
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999021
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405707
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405712
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405715
(2R,4R)-1-[2-(4-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 141098596
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682
N-(1-benzyl-5-methylpyrrolidin-3-yl)-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154849933

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55728475) is [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BNFHMMCYVBDMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO5/c22-15-7-5-13(6-8-15)19(26)12-29-21(28)18-10-16(25)11-24(18)20(27)9-14-3-1-2-4-17(14)23/h1-8,16,18,25H,9-12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 419.84 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55728475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).