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

C10H15N2O2+ — CID 22749022

IUPAC2-methylpropyl N-pyridin-1-ium-1-ylcarbamate
SMILESCC(C)COC(=O)N[n+]1ccccc1
InChIInChI=1S/C10H14N2O2/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/p+1
InChIKeyGGBWDSFBZAVKGZ-UHFFFAOYSA-O
MW195.24 g/mol
LogP1.31
Rot. Bonds3

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

2-methylpropyl N-pyridin-1-ium-1-ylcarbamate (PubChem CID 22749022) has the molecular formula C10H15N2O2+ and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-pyridin-1-ium-1-ylcarbamate
PubChem CID22749022
Molecular FormulaC10H15N2O2+
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name2-methylpropyl N-pyridin-1-ium-1-ylcarbamate
SMILESCC(C)COC(=O)N[n+]1ccccc1
InChIInChI=1S/C10H14N2O2/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/p+1
InChIKeyGGBWDSFBZAVKGZ-UHFFFAOYSA-O
XLogP1.31
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride
CID 22749021
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?
The IUPAC name of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate (CID 22749022) is 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate.
What is the SMILES notation for 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate?
The canonical SMILES for 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate is CC(C)COC(=O)N[n+]1ccccc1.
What is the InChIKey of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate?
The InChIKey is GGBWDSFBZAVKGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O2/c1-9(2)8-14-10(13)11-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/p+1.
What are the key properties of 2-methylpropyl N-pyridin-1-ium-1-ylcarbamate?
2-methylpropyl N-pyridin-1-ium-1-ylcarbamate has a molecular weight of 195.24 g/mol, XLogP of 1.31, 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 is sourced from PubChem (CID 22749022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).