[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

C16H16F3NO4 — CID 88734689

IUPAC[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1cccc(C(F)(F)F)c1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)11-4-1-3-10(9-11)13(21)6-7-14(22)24-15(23)12-5-2-8-20-12/h1,3-4,9,12,20H,2,5-8H2/t12-/m0/s1
InChIKeyYSJXIMSLPDPMCB-LBPRGKRZSA-N
MW343.30 g/mol
LogP2.49
Rot. Bonds5

About [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734689) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734689
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1cccc(C(F)(F)F)c1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)11-4-1-3-10(9-11)13(21)6-7-14(22)24-15(23)12-5-2-8-20-12/h1,3-4,9,12,20H,2,5-8H2/t12-/m0/s1
InChIKeyYSJXIMSLPDPMCB-LBPRGKRZSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.49
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-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734689) is [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CCC(=O)c1cccc(C(F)(F)F)c1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is YSJXIMSLPDPMCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)11-4-1-3-10(9-11)13(21)6-7-14(22)24-15(23)12-5-2-8-20-12/h1,3-4,9,12,20H,2,5-8H2/t12-/m0/s1.
What are the key properties of [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).