3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid

C19H25NO6 — CID 120699709

IUPAC3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2oc3c(c2C)C(=O)CCC3)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25NO6/c1-5-25-13-9-19(17(23)24,18(13,3)4)20-16(22)15-10(2)14-11(21)7-6-8-12(14)26-15/h13H,5-9H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyXIEINKBRPZLXHZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.50
Rot. Bonds5

About 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120699709) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120699709
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2oc3c(c2C)C(=O)CCC3)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25NO6/c1-5-25-13-9-19(17(23)24,18(13,3)4)20-16(22)15-10(2)14-11(21)7-6-8-12(14)26-15/h13H,5-9H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyXIEINKBRPZLXHZ-UHFFFAOYSA-N
XLogP2.50
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120699709) is 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2oc3c(c2C)C(=O)CCC3)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is XIEINKBRPZLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-25-13-9-19(17(23)24,18(13,3)4)20-16(22)15-10(2)14-11(21)7-6-8-12(14)26-15/h13H,5-9H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).