3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid

C12H15NO4 — CID 117346460

IUPAC3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc2c(c(C(N)CC(=O)O)c1C)OCO2
InChIInChI=1S/C12H15NO4/c1-6-3-9-12(17-5-16-9)11(7(6)2)8(13)4-10(14)15/h3,8H,4-5,13H2,1-2H3,(H,14,15)
InChIKeyCJRDZCJAQSFSGB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid

3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117346460) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117346460
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc2c(c(C(N)CC(=O)O)c1C)OCO2
InChIInChI=1S/C12H15NO4/c1-6-3-9-12(17-5-16-9)11(7(6)2)8(13)4-10(14)15/h3,8H,4-5,13H2,1-2H3,(H,14,15)
InChIKeyCJRDZCJAQSFSGB-UHFFFAOYSA-N
XLogP1.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117437407
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid (CID 117346460) is 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid is Cc1cc2c(c(C(N)CC(=O)O)c1C)OCO2.
What is the InChIKey of 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is CJRDZCJAQSFSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-3-9-12(17-5-16-9)11(7(6)2)8(13)4-10(14)15/h3,8H,4-5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).