methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate

C13H21NO2S — CID 81156054

IUPACmethyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1sc(C)cc1C
InChIInChI=1S/C13H21NO2S/c1-8-6-9(2)17-11(8)10(14)7-13(3,4)12(15)16-5/h6,10H,7,14H2,1-5H3
InChIKeyLTMXTHVAXKMXQA-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate

methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate (PubChem CID 81156054) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate
PubChem CID81156054
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1sc(C)cc1C
InChIInChI=1S/C13H21NO2S/c1-8-6-9(2)17-11(8)10(14)7-13(3,4)12(15)16-5/h6,10H,7,14H2,1-5H3
InChIKeyLTMXTHVAXKMXQA-UHFFFAOYSA-N
XLogP2.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate (CID 81156054) is methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(N)c1sc(C)cc1C.
What is the InChIKey of methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate?
The InChIKey is LTMXTHVAXKMXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-8-6-9(2)17-11(8)10(14)7-13(3,4)12(15)16-5/h6,10H,7,14H2,1-5H3.
What are the key properties of methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate?
methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate has a molecular weight of 255.38 g/mol, XLogP of 2.95, 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-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 81156054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).