tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate

C13H18F2N2O4 — CID 154491102

IUPACtert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate
SMILESCc1cc(OC(F)F)c(CNC(=O)OC(C)(C)C)[n+]([O-])c1
InChIInChI=1S/C13H18F2N2O4/c1-8-5-10(20-11(14)15)9(17(19)7-8)6-16-12(18)21-13(2,3)4/h5,7,11H,6H2,1-4H3,(H,16,18)
InChIKeyPHLNYWSEKSIPDS-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate

tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate (PubChem CID 154491102) has the molecular formula C13H18F2N2O4 and a molecular weight of 304.29 g/mol. Its IUPAC name is tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate
PubChem CID154491102
Molecular FormulaC13H18F2N2O4
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Nametert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate
SMILESCc1cc(OC(F)F)c(CNC(=O)OC(C)(C)C)[n+]([O-])c1
InChIInChI=1S/C13H18F2N2O4/c1-8-5-10(20-11(14)15)9(17(19)7-8)6-16-12(18)21-13(2,3)4/h5,7,11H,6H2,1-4H3,(H,16,18)
InChIKeyPHLNYWSEKSIPDS-UHFFFAOYSA-N
XLogP2.25
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
CID 137346829
tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
tert-butyl N-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 103387484
tert-butyl N-[3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-oxopropyl]carbamate
CID 9262125
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
CID 177334338
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate
CID 178019747
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate (CID 154491102) is tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate is Cc1cc(OC(F)F)c(CNC(=O)OC(C)(C)C)[n+]([O-])c1.
What is the InChIKey of tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate?
The InChIKey is PHLNYWSEKSIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4/c1-8-5-10(20-11(14)15)9(17(19)7-8)6-16-12(18)21-13(2,3)4/h5,7,11H,6H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate?
tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate has a molecular weight of 304.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(difluoromethoxy)-5-methyl-1-oxidopyridin-1-ium-2-yl]methyl]carbamate is sourced from PubChem (CID 154491102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).