2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid

C13H16N2O3 — CID 106934639

IUPAC2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1C(C(=O)O)C1(C)C)c1ccncc1
InChIInChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15(3)8-4-6-14-7-5-8/h4-7,9-10H,1-3H3,(H,17,18)
InChIKeyZQCZXSLSSAYPTK-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.40
Rot. Bonds3

About 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 106934639) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID106934639
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1C(C(=O)O)C1(C)C)c1ccncc1
InChIInChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15(3)8-4-6-14-7-5-8/h4-7,9-10H,1-3H3,(H,17,18)
InChIKeyZQCZXSLSSAYPTK-UHFFFAOYSA-N
XLogP1.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 106934639) is 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)C1C(C(=O)O)C1(C)C)c1ccncc1.
What is the InChIKey of 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZQCZXSLSSAYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15(3)8-4-6-14-7-5-8/h4-7,9-10H,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).