[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C16H18FNO4 — CID 88735233

IUPAC[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(CC(=O)c1cccc(F)c1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H18FNO4/c1-10(8-14(19)11-4-2-5-12(17)9-11)15(20)22-16(21)13-6-3-7-18-13/h2,4-5,9-10,13,18H,3,6-8H2,1H3/t10?,13-/m0/s1
InChIKeyUIPURXXYPXYRNB-HQVZTVAUSA-N
MW307.32 g/mol
LogP1.86
Rot. Bonds5

About [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88735233) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88735233
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(CC(=O)c1cccc(F)c1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H18FNO4/c1-10(8-14(19)11-4-2-5-12(17)9-11)15(20)22-16(21)13-6-3-7-18-13/h2,4-5,9-10,13,18H,3,6-8H2,1H3/t10?,13-/m0/s1
InChIKeyUIPURXXYPXYRNB-HQVZTVAUSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88735233) is [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(CC(=O)c1cccc(F)c1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is UIPURXXYPXYRNB-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-10(8-14(19)11-4-2-5-12(17)9-11)15(20)22-16(21)13-6-3-7-18-13/h2,4-5,9-10,13,18H,3,6-8H2,1H3/t10?,13-/m0/s1.
What are the key properties of [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88735233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).