3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid

C13H17NO3 — CID 82821859

IUPAC3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccccc1N(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-5-6-8-10(9)14(4)11(15)13(2,3)12(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyUGPWDFWVOFPSEM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.07
Rot. Bonds3

About 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821859) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821859
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccccc1N(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-5-6-8-10(9)14(4)11(15)13(2,3)12(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyUGPWDFWVOFPSEM-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
2,2,2-trifluoro-N-methyl-N-(2-methylphenyl)acetamide
CID 15256877
3-tert-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655388
2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
CID 115163983
3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164001
N-methyl-N-(2-methylphenyl)carbamate
CID 21115000
2,2-dimethyl-4-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 65301302
N,2-dimethyl-N-(2-methylphenyl)benzamide
CID 71395326
2-[carboxymethyl-[methyl-(2-methylphenyl)carbamoyl]amino]acetic acid
CID 63644818
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373

Frequently Asked Questions

What is the IUPAC name of 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821859) is 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid is Cc1ccccc1N(C)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is UGPWDFWVOFPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-5-6-8-10(9)14(4)11(15)13(2,3)12(16)17/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).