tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate

C18H20O6 — CID 54447463

IUPACtert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1
InChIInChI=1S/C18H20O6/c1-18(2,3)24-17(21)14(15(19)10-4-5-10)16(20)11-6-7-12-13(8-11)23-9-22-12/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyWSNWCAWJGHYJKO-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.54
Rot. Bonds5

About tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate

tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate (PubChem CID 54447463) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate
PubChem CID54447463
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1
InChIInChI=1S/C18H20O6/c1-18(2,3)24-17(21)14(15(19)10-4-5-10)16(20)11-6-7-12-13(8-11)23-9-22-12/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyWSNWCAWJGHYJKO-UHFFFAOYSA-N
XLogP2.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
CID 168990069
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
CID 174080937
CID 174080937
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
CID 71886715
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate?
The IUPAC name of tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate (CID 54447463) is tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate is CC(C)(C)OC(=O)C(C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1.
What is the InChIKey of tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate?
The InChIKey is WSNWCAWJGHYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-18(2,3)24-17(21)14(15(19)10-4-5-10)16(20)11-6-7-12-13(8-11)23-9-22-12/h6-8,10,14H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate?
tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate has a molecular weight of 332.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate is sourced from PubChem (CID 54447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).