tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C15H19F3N2O3 — CID 70226389

IUPACtert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-13(2,3)23-12(22)20-14(4,11(19)21)9-6-5-7-10(8-9)15(16,17)18/h5-8H,1-4H3,(H2,19,21)(H,20,22)
InChIKeyJKDFLYSZMBPDPB-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 70226389) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID70226389
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-13(2,3)23-12(22)20-14(4,11(19)21)9-6-5-7-10(8-9)15(16,17)18/h5-8H,1-4H3,(H2,19,21)(H,20,22)
InChIKeyJKDFLYSZMBPDPB-UHFFFAOYSA-N
XLogP2.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 70226389) is tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is JKDFLYSZMBPDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-13(2,3)23-12(22)20-14(4,11(19)21)9-6-5-7-10(8-9)15(16,17)18/h5-8H,1-4H3,(H2,19,21)(H,20,22).
What are the key properties of tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 332.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-1-oxo-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 70226389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).