3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid

C11H13ClN2O3 — CID 103791321

IUPAC3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccnc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-14-9(15)7-3-4-13-8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPSJMWHQLEPOTQI-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.58
Rot. Bonds4

About 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 103791321) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID103791321
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccnc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-14-9(15)7-3-4-13-8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPSJMWHQLEPOTQI-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloropyridine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104877898
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]pyridine-4-carboxamide
CID 103843602
2-chloro-N-[2-(furan-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 111482264
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258
2-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]pyridine-4-carboxamide
CID 42940170
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
CID 35371155
2-chloro-N-(2-phenylpropyl)pyridine-4-carboxamide
CID 46520684
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
3-[(2-chlorofuran-3-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 106683586
3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 103791321) is 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1ccnc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is PSJMWHQLEPOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-14-9(15)7-3-4-13-8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 103791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).