3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid

C14H15NO4 — CID 115164001

IUPAC3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)c1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-14(2,13(17)18)12(16)15(3)10-8-19-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18)
InChIKeyWZJZPUNQHCVPIH-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.51
Rot. Bonds3

About 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115164001) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115164001
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)c1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-14(2,13(17)18)12(16)15(3)10-8-19-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18)
InChIKeyWZJZPUNQHCVPIH-UHFFFAOYSA-N
XLogP2.51
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821859
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
N-(1-benzofuran-3-yl)-3-cyano-N-methylpropanamide
CID 115173717
N-(1-benzofuran-3-yl)-2-cyano-N,3-dimethylbutanamide
CID 115188587
(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 121229043
2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128171
5-[1-benzofuran-3-yl(methyl)amino]pentan-2-one
CID 115236413
1-[1,1-bis(1-benzofuran-3-yl)ethyl]-1-hydroxyurea
CID 57028878
N'-(1-benzofuran-3-yl)-N'-methylmethanediamine
CID 115225641
4-[1-benzofuran-3-yl(methyl)amino]cyclohexan-1-ol
CID 115149469
N'-(1-benzofuran-3-yl)-N',2,2-trimethylpropane-1,3-diamine
CID 115199967

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 115164001) is 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CN(C(=O)C(C)(C)C(=O)O)c1coc2ccccc12.
What is the InChIKey of 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WZJZPUNQHCVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,13(17)18)12(16)15(3)10-8-19-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,17,18).
What are the key properties of 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).