tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid

C13H17F3N2O3 — CID 66661468

IUPACtert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(C(F)(F)F)[n+]([O-])c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H17F3N2O3/c1-8(18(11(19)20)12(2,3)4)9-5-6-10(13(14,15)16)17(21)7-9/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1
InChIKeyKIWYMBPWSUCXAC-MRVPVSSYSA-N
MW306.28 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid

tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid (PubChem CID 66661468) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid
PubChem CID66661468
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nametert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(C(F)(F)F)[n+]([O-])c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H17F3N2O3/c1-8(18(11(19)20)12(2,3)4)9-5-6-10(13(14,15)16)17(21)7-9/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1
InChIKeyKIWYMBPWSUCXAC-MRVPVSSYSA-N
XLogP3.18
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid (CID 66661468) is tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid is C[C@H](c1ccc(C(F)(F)F)[n+]([O-])c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid?
The InChIKey is KIWYMBPWSUCXAC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-8(18(11(19)20)12(2,3)4)9-5-6-10(13(14,15)16)17(21)7-9/h5-8H,1-4H3,(H,19,20)/t8-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid?
tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid has a molecular weight of 306.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 66661468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).