tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate

C23H24FNO4 — CID 123146369

IUPACtert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C23H24FNO4/c1-23(2,3)29-22(28)25-20(13-18(14-26)21(25)27)11-15-7-9-16(10-8-15)17-5-4-6-19(24)12-17/h4-10,12,14,18,20H,11,13H2,1-3H3/t18?,20-/m1/s1
InChIKeyDUHQXVFLGGNNFL-ROPPNANJSA-N
MW397.45 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate

tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 123146369) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
PubChem CID123146369
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Nametert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C23H24FNO4/c1-23(2,3)29-22(28)25-20(13-18(14-26)21(25)27)11-15-7-9-16(10-8-15)17-5-4-6-19(24)12-17/h4-10,12,14,18,20H,11,13H2,1-3H3/t18?,20-/m1/s1
InChIKeyDUHQXVFLGGNNFL-ROPPNANJSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid
CID 123596152
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
CID 87521326
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 143834416
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
5-[[4-(3-chlorophenyl)phenyl]methyl]-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidin-2-one
CID 123710234
benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 118260732
tert-butyl (5R)-3-(dimethylaminomethylidene)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (5S)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 159165454
1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate (CID 123146369) is tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is DUHQXVFLGGNNFL-ROPPNANJSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-23(2,3)29-22(28)25-20(13-18(14-26)21(25)27)11-15-7-9-16(10-8-15)17-5-4-6-19(24)12-17/h4-10,12,14,18,20H,11,13H2,1-3H3/t18?,20-/m1/s1.
What are the key properties of tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 123146369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).