ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate

C12H14BrNO4 — CID 170884675

IUPACethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)3-7-4-10-11(5-8(7)13)18-6-17-10/h4-5,9H,2-3,6,14H2,1H3
InChIKeyVHYALKICMSOBND-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.61
Rot. Bonds4

About ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate

ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate (PubChem CID 170884675) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
PubChem CID170884675
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)3-7-4-10-11(5-8(7)13)18-6-17-10/h4-5,9H,2-3,6,14H2,1H3
InChIKeyVHYALKICMSOBND-UHFFFAOYSA-N
XLogP1.61
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 170885000
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate (CID 170884675) is ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)C(N)Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is VHYALKICMSOBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)3-7-4-10-11(5-8(7)13)18-6-17-10/h4-5,9H,2-3,6,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 316.15 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 170884675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).