N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C16H19F3N2O2 — CID 46163878

IUPACN-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)20-13(22)12-7-8-21(14(12)23)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,22)
InChIKeyUZYDWBPMDJNUSU-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.97
Rot. Bonds2

About N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46163878) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46163878
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC NameN-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)20-13(22)12-7-8-21(14(12)23)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,22)
InChIKeyUZYDWBPMDJNUSU-UHFFFAOYSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 46163878) is N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UZYDWBPMDJNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-15(2,3)20-13(22)12-7-8-21(14(12)23)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,22).
What are the key properties of N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 328.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46163878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).