methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate

C12H13NO5 — CID 82348774

IUPACmethyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-16-11(14)5-8(13)12(15)7-2-3-9-10(4-7)18-6-17-9/h2-4,8H,5-6,13H2,1H3
InChIKeyMHZWENKUKNQJHS-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.49
Rot. Bonds4

About methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate

methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate (PubChem CID 82348774) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
PubChem CID82348774
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-16-11(14)5-8(13)12(15)7-2-3-9-10(4-7)18-6-17-9/h2-4,8H,5-6,13H2,1H3
InChIKeyMHZWENKUKNQJHS-UHFFFAOYSA-N
XLogP0.49
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
CID 174080879
CID 174080879
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
CID 168989814
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate?
The IUPAC name of methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate (CID 82348774) is methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate?
The canonical SMILES for methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate is COC(=O)CC(N)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate?
The InChIKey is MHZWENKUKNQJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-11(14)5-8(13)12(15)7-2-3-9-10(4-7)18-6-17-9/h2-4,8H,5-6,13H2,1H3.
What are the key properties of methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate?
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate has a molecular weight of 251.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate is sourced from PubChem (CID 82348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).