3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid

C13H18N2O3 — CID 116537364

IUPAC3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid
SMILESCc1ccc(NC(=O)C(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-9(7-14-8)15-11(16)10(12(17)18)13(2,3)4/h5-7,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyJCPACJVBCDHNMY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.08
Rot. Bonds3

About 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid

3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid (PubChem CID 116537364) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid
PubChem CID116537364
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid
SMILESCc1ccc(NC(=O)C(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H18N2O3/c1-8-5-6-9(7-14-8)15-11(16)10(12(17)18)13(2,3)4/h5-7,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyJCPACJVBCDHNMY-UHFFFAOYSA-N
XLogP2.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid (CID 116537364) is 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid is Cc1ccc(NC(=O)C(C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid?
The InChIKey is JCPACJVBCDHNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-5-6-9(7-14-8)15-11(16)10(12(17)18)13(2,3)4/h5-7,10H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoyl]butanoic acid is sourced from PubChem (CID 116537364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).