2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

C13H15NO5 — CID 115163959

IUPAC2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1cc2c(cc1NC(=O)C(C)(C)C(=O)O)OCO2
InChIInChI=1S/C13H15NO5/c1-7-4-9-10(19-6-18-9)5-8(7)14-11(15)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWZZOBRRXHPCXSQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.77
Rot. Bonds3

About 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 115163959) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
PubChem CID115163959
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1cc2c(cc1NC(=O)C(C)(C)C(=O)O)OCO2
InChIInChI=1S/C13H15NO5/c1-7-4-9-10(19-6-18-9)5-8(7)14-11(15)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWZZOBRRXHPCXSQ-UHFFFAOYSA-N
XLogP1.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
2-[2,2-dimethylpropyl(methyl)amino]-N-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 154766096
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977573
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (CID 115163959) is 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is Cc1cc2c(cc1NC(=O)C(C)(C)C(=O)O)OCO2.
What is the InChIKey of 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is WZZOBRRXHPCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-7-4-9-10(19-6-18-9)5-8(7)14-11(15)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).