tert-butyl 4-methylpyridin-1-ium-1-carboxylate

C11H16NO2+ — CID 151629793

IUPACtert-butyl 4-methylpyridin-1-ium-1-carboxylate
SMILESCc1cc[n+](C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C11H16NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-8H,1-4H3/q+1
InChIKeyQQGQAHMXEORFDY-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.07
Rot. Bonds

About tert-butyl 4-methylpyridin-1-ium-1-carboxylate

tert-butyl 4-methylpyridin-1-ium-1-carboxylate (PubChem CID 151629793) has the molecular formula C11H16NO2+ and a molecular weight of 194.25 g/mol. Its IUPAC name is tert-butyl 4-methylpyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylpyridin-1-ium-1-carboxylate
PubChem CID151629793
Molecular FormulaC11H16NO2+
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Nametert-butyl 4-methylpyridin-1-ium-1-carboxylate
SMILESCc1cc[n+](C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C11H16NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-8H,1-4H3/q+1
InChIKeyQQGQAHMXEORFDY-UHFFFAOYSA-N
XLogP2.07
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate
CID 52911040
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528
ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide
CID 11477655
(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
CID 12684156
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpyridin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-methylpyridin-1-ium-1-carboxylate (CID 151629793) is tert-butyl 4-methylpyridin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylpyridin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylpyridin-1-ium-1-carboxylate is Cc1cc[n+](C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-methylpyridin-1-ium-1-carboxylate?
The InChIKey is QQGQAHMXEORFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-8H,1-4H3/q+1.
What are the key properties of tert-butyl 4-methylpyridin-1-ium-1-carboxylate?
tert-butyl 4-methylpyridin-1-ium-1-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpyridin-1-ium-1-carboxylate is sourced from PubChem (CID 151629793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).