ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C15H16F3NO3 — CID 91726479

IUPACethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-2-22-14(21)12-8-5-9-19(12)13(20)10-6-3-4-7-11(10)15(16,17)18/h3-4,6-7,12H,2,5,8-9H2,1H3
InChIKeyFPJALEMHARAFHK-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.87
Rot. Bonds3

About ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91726479) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91726479
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-2-22-14(21)12-8-5-9-19(12)13(20)10-6-3-4-7-11(10)15(16,17)18/h3-4,6-7,12H,2,5,8-9H2,1H3
InChIKeyFPJALEMHARAFHK-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91726479) is ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is FPJALEMHARAFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-2-22-14(21)12-8-5-9-19(12)13(20)10-6-3-4-7-11(10)15(16,17)18/h3-4,6-7,12H,2,5,8-9H2,1H3.
What are the key properties of ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91726479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).