3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid

C11H11NO5 — CID 82348771

IUPAC3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5,12H2,(H,13,14)
InChIKeyFBNWIPITLYNKLR-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid

3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid (PubChem CID 82348771) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
PubChem CID82348771
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5,12H2,(H,13,14)
InChIKeyFBNWIPITLYNKLR-UHFFFAOYSA-N
XLogP0.40
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 82322629
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116920774
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
CID 116606661
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid (CID 82348771) is 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The InChIKey is FBNWIPITLYNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5,12H2,(H,13,14).
What are the key properties of 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82348771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).