methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate

C12H18BrNO2S — CID 107355478

IUPACmethyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-4-9(14)12(2,6-11(15)16-3)10-5-8(13)7-17-10/h5,7,9H,4,6,14H2,1-3H3
InChIKeyMDEDFWMBDVYNHS-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.07
Rot. Bonds5

About methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate

methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate (PubChem CID 107355478) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
PubChem CID107355478
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-4-9(14)12(2,6-11(15)16-3)10-5-8(13)7-17-10/h5,7,9H,4,6,14H2,1-3H3
InChIKeyMDEDFWMBDVYNHS-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate?
The IUPAC name of methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate (CID 107355478) is methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate.
What is the SMILES notation for methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate?
The canonical SMILES for methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate is CCC(N)C(C)(CC(=O)OC)c1cc(Br)cs1.
What is the InChIKey of methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate?
The InChIKey is MDEDFWMBDVYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-4-9(14)12(2,6-11(15)16-3)10-5-8(13)7-17-10/h5,7,9H,4,6,14H2,1-3H3.
What are the key properties of methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate?
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate has a molecular weight of 320.25 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate is sourced from PubChem (CID 107355478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).