tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate

C13H17F3N2O3 — CID 175999335

IUPACtert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C13H17F3N2O3/c1-7-5-9(13(14,15)16)8(10(19)18-7)6-17-11(20)21-12(2,3)4/h5H,6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyTYXRKQWOLCWHNQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate

tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate (PubChem CID 175999335) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate
PubChem CID175999335
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nametert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C13H17F3N2O3/c1-7-5-9(13(14,15)16)8(10(19)18-7)6-17-11(20)21-12(2,3)4/h5H,6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyTYXRKQWOLCWHNQ-UHFFFAOYSA-N
XLogP2.73
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate (CID 175999335) is tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate is Cc1cc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate?
The InChIKey is TYXRKQWOLCWHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-7-5-9(13(14,15)16)8(10(19)18-7)6-17-11(20)21-12(2,3)4/h5H,6H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate has a molecular weight of 306.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 175999335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).