ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate

C13H14BrNO3 — CID 54918457

IUPACethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
SMILESCCOC(=O)C(C)(N)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO3/c1-3-17-12(16)13(2,15)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,3,15H2,1-2H3
InChIKeyYGEBDKBLNRHCCZ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate

ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate (PubChem CID 54918457) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
PubChem CID54918457
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nameethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
SMILESCCOC(=O)C(C)(N)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H14BrNO3/c1-3-17-12(16)13(2,15)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,3,15H2,1-2H3
InChIKeyYGEBDKBLNRHCCZ-UHFFFAOYSA-N
XLogP2.93
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
CID 62365474
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
CID 43803086
ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
CID 114732688
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119198892
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(5-bromo-1-benzofuran-2-yl)-(2,5-dimethylpyrrol-2-yl)methanone
CID 70027973
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
CID 6083342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate?
The IUPAC name of ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate (CID 54918457) is ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate?
The canonical SMILES for ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate is CCOC(=O)C(C)(N)c1cc2cc(Br)ccc2o1.
What is the InChIKey of ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate?
The InChIKey is YGEBDKBLNRHCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-17-12(16)13(2,15)11-7-8-6-9(14)4-5-10(8)18-11/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate?
ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate has a molecular weight of 312.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate is sourced from PubChem (CID 54918457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).