ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate

C11H16BrNO2S — CID 115128742

IUPACethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-5-15-10(14)11(2,3)13(4)9-7-6-8(12)16-9/h6-7H,5H2,1-4H3
InChIKeyJZCCSWOONURJGG-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate

ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate (PubChem CID 115128742) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
PubChem CID115128742
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Nameethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-5-15-10(14)11(2,3)13(4)9-7-6-8(12)16-9/h6-7H,5H2,1-4H3
InChIKeyJZCCSWOONURJGG-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128348
3-amino-N-(5-bromothiophen-2-yl)-N,3-dimethylbutanamide
CID 115154895
N-(5-bromothiophen-2-yl)-N-methylcarbamoyl bromide
CID 115193397
N-(5-bromothiophen-2-yl)-N-methyl-2-sulfanylacetamide
CID 115167022
methyl 2-[(5-chlorothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128347
ethyl 2-methyl-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
CID 21198210
ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
CID 178130730
N-(5-bromothiophen-2-yl)-N-methyl-4-oxopentanamide
CID 115176777
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471708
[(5-bromothiophen-2-yl)-methylamino]methanol
CID 115228803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate (CID 115128742) is ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(C)c1ccc(Br)s1.
What is the InChIKey of ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate?
The InChIKey is JZCCSWOONURJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-5-15-10(14)11(2,3)13(4)9-7-6-8(12)16-9/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate?
ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate has a molecular weight of 306.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 115128742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).