4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid

C11H13ClN2O3 — CID 83165894

IUPAC4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cnccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)5-9(15)14-8-6-13-4-3-7(8)12/h3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPRSIJNGEOOLPQE-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.17
Rot. Bonds4

About 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 83165894) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID83165894
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cnccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)5-9(15)14-8-6-13-4-3-7(8)12/h3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPRSIJNGEOOLPQE-UHFFFAOYSA-N
XLogP2.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(4-chloro-3-pyridinyl)-4-methylpentanamide
CID 83167037
(4-chloro-3-pyridinyl)carbamic acid
CID 54010428
4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302439
N-(4-chloro-3-pyridinyl)-5-hydroxypentanamide
CID 83166682
N-(4-chloro-3-pyridinyl)-2-phenylsulfanylacetamide
CID 113238219
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
2-(azetidin-3-yl)-N-(4-chloro-3-pyridinyl)acetamide
CID 83167857
N-(4-chloro-3-pyridinyl)prop-2-enamide
CID 83167019
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297764
N-(4-chloro-3-pyridinyl)-3-methylbut-2-enamide
CID 103670335
N-(4-chloro-3-pyridinyl)-2-(1-methoxycyclobutyl)acetamide
CID 103522047
2,2-dimethyl-4-oxo-4-(pyridazin-3-ylamino)butanoic acid
CID 116786342

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 83165894) is 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1cnccc1Cl)C(=O)O.
What is the InChIKey of 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is PRSIJNGEOOLPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)5-9(15)14-8-6-13-4-3-7(8)12/h3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 83165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).