1,3-benzodioxol-5-yl 2-aminoacetate

C9H9NO4 — CID 82112116

IUPAC1,3-benzodioxol-5-yl 2-aminoacetate
SMILESNCC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c10-4-9(11)14-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5,10H2
InChIKeyKMUZJTYLLRPQLO-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.28
Rot. Bonds2

About 1,3-benzodioxol-5-yl 2-aminoacetate

1,3-benzodioxol-5-yl 2-aminoacetate (PubChem CID 82112116) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-aminoacetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-aminoacetate
PubChem CID82112116
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1,3-benzodioxol-5-yl 2-aminoacetate
SMILESNCC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c10-4-9(11)14-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5,10H2
InChIKeyKMUZJTYLLRPQLO-UHFFFAOYSA-N
XLogP0.28
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 8766423
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-aminoacetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-aminoacetate (CID 82112116) is 1,3-benzodioxol-5-yl 2-aminoacetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-aminoacetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-aminoacetate is NCC(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-aminoacetate?
The InChIKey is KMUZJTYLLRPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c10-4-9(11)14-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5,10H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-aminoacetate?
1,3-benzodioxol-5-yl 2-aminoacetate has a molecular weight of 195.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-aminoacetate is sourced from PubChem (CID 82112116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).