2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid

C12H15NO4 — CID 82496954

IUPAC2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
SMILESCC(C)COc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-8(2)7-17-10-5-3-9(4-6-10)13-11(14)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNSNYMUCUGHNHCP-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.74
Rot. Bonds4

About 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid

2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid (PubChem CID 82496954) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
PubChem CID82496954
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
SMILESCC(C)COc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-8(2)7-17-10-5-3-9(4-6-10)13-11(14)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNSNYMUCUGHNHCP-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methylpropoxy)phenyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40977489
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
2-(4-methoxyphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 4940606
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2994766
N-(4-acetamidophenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820398
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
N-ethyl-4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17234354
1-methyl-N-[4-(2-methylpropoxy)phenyl]cyclopentane-1-carboxamide
CID 100691652
2-(2-methylphenyl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 26163358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid (CID 82496954) is 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid is CC(C)COc1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid?
The InChIKey is NSNYMUCUGHNHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)7-17-10-5-3-9(4-6-10)13-11(14)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid?
2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid has a molecular weight of 237.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid is sourced from PubChem (CID 82496954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).