5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid

C13H17ClN2O3 — CID 114049207

IUPAC5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)cnc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8-4-9(7-15-12(8)14)16-10(17)5-13(2,3)6-11(18)19/h4,7H,5-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWYKXGVORXJXCTN-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.87
Rot. Bonds5

About 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 114049207) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID114049207
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)cnc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8-4-9(7-15-12(8)14)16-10(17)5-13(2,3)6-11(18)19/h4,7H,5-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWYKXGVORXJXCTN-UHFFFAOYSA-N
XLogP2.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 114049207) is 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(NC(=O)CC(C)(C)CC(=O)O)cnc1Cl.
What is the InChIKey of 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is WYKXGVORXJXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-4-9(7-15-12(8)14)16-10(17)5-13(2,3)6-11(18)19/h4,7H,5-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 114049207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).