ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate

C12H14BrNO4 — CID 62962391

IUPACethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)4-7-3-8(13)11-10(5-7)17-6-18-11/h3,5,9H,2,4,6,14H2,1H3
InChIKeyDXQDLYTXMFFKDX-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.61
Rot. Bonds4

About ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate

ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate (PubChem CID 62962391) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
PubChem CID62962391
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)4-7-3-8(13)11-10(5-7)17-6-18-11/h3,5,9H,2,4,6,14H2,1H3
InChIKeyDXQDLYTXMFFKDX-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-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
CID 68591414
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
CID 43221795
(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
CID 165443563
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate (CID 62962391) is ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)C(N)Cc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is DXQDLYTXMFFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-16-12(15)9(14)4-7-3-8(13)11-10(5-7)17-6-18-11/h3,5,9H,2,4,6,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate?
ethyl 2-amino-3-(7-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-(7-bromo-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 62962391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).