3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid

C13H17NO4 — CID 62230040

IUPAC3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
SMILESCC(C)COc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)8-18-11-5-3-4-10(6-11)14-12(15)7-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFAIGOVCIECJVJA-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.13
Rot. Bonds6

About 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid

3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid (PubChem CID 62230040) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
PubChem CID62230040
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
SMILESCC(C)COc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)8-18-11-5-3-4-10(6-11)14-12(15)7-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFAIGOVCIECJVJA-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.13
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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Related Compounds

N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
2-anilino-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54810289
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
3-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 64684468
4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
2-(3-acetamidoanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54831499
2-(3-ethoxyanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54826384
2-(2-methoxyphenoxy)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 17079559
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid (CID 62230040) is 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid is CC(C)COc1cccc(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid?
The InChIKey is FAIGOVCIECJVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)8-18-11-5-3-4-10(6-11)14-12(15)7-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid?
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62230040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).