2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride

C10H15ClN2O2 — CID 22749021

IUPAC2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride
SMILESCC(C)COC(=O)N[n+]1ccccc1.[Cl-]
InChIInChI=1S/C10H14N2O2.ClH/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H
InChIKeyJUUVWYXNARUAOG-UHFFFAOYSA-N
MW230.70 g/mol
LogP-1.69
Rot. Bonds3

About 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride

2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride (PubChem CID 22749021) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.70 g/mol. Its IUPAC name is 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride.

Molecular Properties

Compound Name2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride
PubChem CID22749021
Molecular FormulaC10H15ClN2O2
Molecular Weight230.70 g/mol
Exact Mass230.08
IUPAC Name2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride
SMILESCC(C)COC(=O)N[n+]1ccccc1.[Cl-]
InChIInChI=1S/C10H14N2O2.ClH/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H
InChIKeyJUUVWYXNARUAOG-UHFFFAOYSA-N
XLogP-1.69
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride 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

2-methylpropyl N-pyridin-1-ium-1-ylcarbamate
CID 22749022
2-methylpropyl N-hydroxycarbamate
CID 22467
2-methylpropyl N-ethoxycarbamate
CID 115575426
1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid
CID 163240457
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988
2-methylpropyl N-(2-hydroxypropyl)carbamate
CID 43427881
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
2-methylpropyl N-(2,2-dimethylpropyl)carbamate
CID 88893905
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
(2S)-2-[[2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoic acid
CID 142115980
2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoic acid
CID 66165028

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride?
The IUPAC name of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride (CID 22749021) is 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride.
What is the SMILES notation for 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride?
The canonical SMILES for 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride is CC(C)COC(=O)N[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride?
The InChIKey is JUUVWYXNARUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.ClH/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H.
What are the key properties of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride?
2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride has a molecular weight of 230.70 g/mol, XLogP of -1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride is sourced from PubChem (CID 22749021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).