[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate

C11H16N2O3 — CID 151152151

IUPAC[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)9(16-10(12)14)8-4-6-13(15)7-5-8/h4-7,9H,1-3H3,(H2,12,14)
InChIKeyMYLFAZQUTMLPIT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.50
Rot. Bonds2

About [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate

[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate (PubChem CID 151152151) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate
PubChem CID151152151
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)9(16-10(12)14)8-4-6-13(15)7-5-8/h4-7,9H,1-3H3,(H2,12,14)
InChIKeyMYLFAZQUTMLPIT-UHFFFAOYSA-N
XLogP1.50
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate
CID 129389511
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(2,2-dimethyl-1-pyrimidin-2-ylpropyl) carbamate
CID 175600626
[1-(1H-imidazol-2-yl)-2,2-dimethylpropyl] carbamate
CID 175546665
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
CID 67217930
3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
CID 131716436
[1-(6-bromo-3-pyridinyl)-3,3-dimethylbutyl] carbamate
CID 175305329
[1-[methoxy(methyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] carbamate
CID 160785911
1-[4-(1-methoxy-2,2-dimethylpropyl)phenyl]ethanone
CID 102543531
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
[1-[4-(bromomethyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
CID 67188734
azane;propan-2-yl carbamate
CID 172769477

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate?
The IUPAC name of [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate (CID 151152151) is [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate.
What is the SMILES notation for [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate?
The canonical SMILES for [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate is CC(C)(C)C(OC(N)=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate?
The InChIKey is MYLFAZQUTMLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)9(16-10(12)14)8-4-6-13(15)7-5-8/h4-7,9H,1-3H3,(H2,12,14).
What are the key properties of [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate?
[2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate has a molecular weight of 224.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-(1-oxidopyridin-1-ium-4-yl)propyl] carbamate is sourced from PubChem (CID 151152151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).