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

C15H16FNO4 — CID 88734314

IUPAC[4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H16FNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1
InChIKeyTWLXVGKGYLRWAK-LBPRGKRZSA-N
MW293.29 g/mol
LogP1.61
Rot. Bonds5

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

[4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734314) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734314
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name[4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H16FNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1
InChIKeyTWLXVGKGYLRWAK-LBPRGKRZSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.61
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-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734314) is [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CCC(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is TWLXVGKGYLRWAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).