2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid

C14H19NO3 — CID 3354762

IUPAC2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyQUZGNIZLRAGRHB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.55
Rot. Bonds3

About 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid

2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid (PubChem CID 3354762) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid
PubChem CID3354762
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyQUZGNIZLRAGRHB-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid (CID 3354762) is 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid is CC(NC(=O)c1ccccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?
The InChIKey is QUZGNIZLRAGRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid?
2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 3354762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).