6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid

C12H16N2O3 — CID 115116607

IUPAC6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cn1)C(C)(C)C
InChIInChI=1S/C12H16N2O3/c1-12(2,3)14(4)10(15)9-6-5-8(7-13-9)11(16)17/h5-7H,1-4H3,(H,16,17)
InChIKeyHSXMODKQSPOAGR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.65
Rot. Bonds2

About 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid

6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 115116607) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID115116607
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cn1)C(C)(C)C
InChIInChI=1S/C12H16N2O3/c1-12(2,3)14(4)10(15)9-6-5-8(7-13-9)11(16)17/h5-7H,1-4H3,(H,16,17)
InChIKeyHSXMODKQSPOAGR-UHFFFAOYSA-N
XLogP1.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
6-[methyl(3-methylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43430158
pyridine-2,5-dicarboxylic acid
CID 158970171
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-[benzyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427191
6-[methyl(pentyl)carbamoyl]pyridine-3-carboxylic acid
CID 43452990
N-tert-butyl-N-methyl-5-pyridin-3-ylpyridine-2-carboxamide
CID 70935310
6-[(4-ethylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 62004228
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 112663249
6-[bis(prop-2-enyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427357
6-[2-[ethyl(methyl)amino]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 62634866

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid (CID 115116607) is 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid is CN(C(=O)c1ccc(C(=O)O)cn1)C(C)(C)C.
What is the InChIKey of 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is HSXMODKQSPOAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)14(4)10(15)9-6-5-8(7-13-9)11(16)17/h5-7H,1-4H3,(H,16,17).
What are the key properties of 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid?
6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(methyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 115116607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).