methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate

C15H20BrNO3 — CID 104541955

IUPACmethyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrNO3/c1-15(2,14(18)19-3)8-12(17)11-7-10(16)6-9-4-5-20-13(9)11/h6-7,12H,4-5,8,17H2,1-3H3
InChIKeySIAZFNXWCZARRU-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.97
Rot. Bonds4

About methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate

methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate (PubChem CID 104541955) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
PubChem CID104541955
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrNO3/c1-15(2,14(18)19-3)8-12(17)11-7-10(16)6-9-4-5-20-13(9)11/h6-7,12H,4-5,8,17H2,1-3H3
InChIKeySIAZFNXWCZARRU-UHFFFAOYSA-N
XLogP2.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
CID 104541953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 104541671
methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
CID 65297973
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate (CID 104541955) is methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(N)c1cc(Br)cc2c1OCC2.
What is the InChIKey of methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate?
The InChIKey is SIAZFNXWCZARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,14(18)19-3)8-12(17)11-7-10(16)6-9-4-5-20-13(9)11/h6-7,12H,4-5,8,17H2,1-3H3.
What are the key properties of methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate?
methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate has a molecular weight of 342.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 104541955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).