methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate

C13H12F3NO3 — CID 531424

IUPACmethyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NO3/c1-20-13(19)9-3-2-6-17(9)12(18)7-4-5-8(14)11(16)10(7)15/h4-5,9H,2-3,6H2,1H3
InChIKeyGEGZRQZESYUFAE-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.88
Rot. Bonds2

About methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate

methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 531424) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID531424
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NO3/c1-20-13(19)9-3-2-6-17(9)12(18)7-4-5-8(14)11(16)10(7)15/h4-5,9H,2-3,6H2,1H3
InChIKeyGEGZRQZESYUFAE-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate (CID 531424) is methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GEGZRQZESYUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-13(19)9-3-2-6-17(9)12(18)7-4-5-8(14)11(16)10(7)15/h4-5,9H,2-3,6H2,1H3.
What are the key properties of methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 531424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).