diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate

C17H22FNO4 — CID 132596185

IUPACdiethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-4-22-15(20)17(16(21)23-5-2)14(10-11(3)19-17)12-6-8-13(18)9-7-12/h6-9,11,14,19H,4-5,10H2,1-3H3/t11-,14-/m0/s1
InChIKeyLJVFJYYLEGQGQS-FZMZJTMJSA-N
MW323.36 g/mol
LogP2.16
Rot. Bonds5

About diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate

diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate (PubChem CID 132596185) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
PubChem CID132596185
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Namediethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-4-22-15(20)17(16(21)23-5-2)14(10-11(3)19-17)12-6-8-13(18)9-7-12/h6-9,11,14,19H,4-5,10H2,1-3H3/t11-,14-/m0/s1
InChIKeyLJVFJYYLEGQGQS-FZMZJTMJSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate
CID 95932127
ethyl 2-(4-fluorophenyl)-1-(methylcarbamoylamino)cyclopropane-1-carboxylate
CID 46933605
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
CID 134964324
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449
ethyl 2-[[3-(4-fluorophenyl)cyclobutyl]amino]acetate
CID 60811082
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate (CID 132596185) is diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H](C)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The InChIKey is LJVFJYYLEGQGQS-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-4-22-15(20)17(16(21)23-5-2)14(10-11(3)19-17)12-6-8-13(18)9-7-12/h6-9,11,14,19H,4-5,10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 132596185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).