methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate

C9H12BrNO3S — CID 80535938

IUPACmethyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
SMILESCOC(=O)COCC(N)c1sccc1Br
InChIInChI=1S/C9H12BrNO3S/c1-13-8(12)5-14-4-7(11)9-6(10)2-3-15-9/h2-3,7H,4-5,11H2,1H3
InChIKeyWOCRBCTYKPTOAR-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate

methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate (PubChem CID 80535938) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
PubChem CID80535938
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Namemethyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
SMILESCOC(=O)COCC(N)c1sccc1Br
InChIInChI=1S/C9H12BrNO3S/c1-13-8(12)5-14-4-7(11)9-6(10)2-3-15-9/h2-3,7H,4-5,11H2,1H3
InChIKeyWOCRBCTYKPTOAR-UHFFFAOYSA-N
XLogP1.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640
(3R)-3-amino-3-(3-bromothiophen-2-yl)propanamide
CID 115380713
methyl 2-[2-amino-2-(5-bromo-4-methylthiophen-2-yl)ethoxy]acetate
CID 79991245
methyl 2-[2-amino-2-(2,3,5,6-tetramethylphenyl)ethoxy]acetate
CID 61329545
5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
CID 80536071
(1R)-1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 130055235
1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 80534875
methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
CID 113298141
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
1-(3-bromothiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 63798481
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
methyl 2-[2-amino-2-(4,5-dimethoxy-2-methylphenyl)ethoxy]acetate
CID 61327808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate?
The IUPAC name of methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate (CID 80535938) is methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate?
The canonical SMILES for methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate is COC(=O)COCC(N)c1sccc1Br.
What is the InChIKey of methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate?
The InChIKey is WOCRBCTYKPTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-13-8(12)5-14-4-7(11)9-6(10)2-3-15-9/h2-3,7H,4-5,11H2,1H3.
What are the key properties of methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate?
methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate has a molecular weight of 294.17 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate is sourced from PubChem (CID 80535938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).