1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C17H21NO6 — CID 120700163

IUPAC1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc3c(c2)OCO3)(C(=O)O)C1(C)C
InChIInChI=1S/C17H21NO6/c1-4-22-13-8-17(15(20)21,16(13,2)3)18-14(19)10-5-6-11-12(7-10)24-9-23-11/h5-7,13H,4,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXFNNGDUSZWNTNA-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.80
Rot. Bonds5

About 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700163) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700163
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc3c(c2)OCO3)(C(=O)O)C1(C)C
InChIInChI=1S/C17H21NO6/c1-4-22-13-8-17(15(20)21,16(13,2)3)18-14(19)10-5-6-11-12(7-10)24-9-23-11/h5-7,13H,4,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXFNNGDUSZWNTNA-UHFFFAOYSA-N
XLogP1.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699452
3-ethoxy-1-[(8-methoxy-2H-chromene-3-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699808
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699293
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
CID 4093721
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700175
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700281

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700163) is 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc3c(c2)OCO3)(C(=O)O)C1(C)C.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is XFNNGDUSZWNTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-22-13-8-17(15(20)21,16(13,2)3)18-14(19)10-5-6-11-12(7-10)24-9-23-11/h5-7,13H,4,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).