thiophen-2-ylmethyl 3-amino-3-methylbutanoate

C10H15NO2S — CID 64701985

IUPACthiophen-2-ylmethyl 3-amino-3-methylbutanoate
SMILESCC(C)(N)CC(=O)OCc1cccs1
InChIInChI=1S/C10H15NO2S/c1-10(2,11)6-9(12)13-7-8-4-3-5-14-8/h3-5H,6-7,11H2,1-2H3
InChIKeyQDHWYOANZLLTEN-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.92
Rot. Bonds4

About thiophen-2-ylmethyl 3-amino-3-methylbutanoate

thiophen-2-ylmethyl 3-amino-3-methylbutanoate (PubChem CID 64701985) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-amino-3-methylbutanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-amino-3-methylbutanoate
PubChem CID64701985
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namethiophen-2-ylmethyl 3-amino-3-methylbutanoate
SMILESCC(C)(N)CC(=O)OCc1cccs1
InChIInChI=1S/C10H15NO2S/c1-10(2,11)6-9(12)13-7-8-4-3-5-14-8/h3-5H,6-7,11H2,1-2H3
InChIKeyQDHWYOANZLLTEN-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751
thiophen-2-ylmethyl dodecanoate
CID 139970081
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one
CID 62034187
2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66000795
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-amino-3-methylbutanoate?
The IUPAC name of thiophen-2-ylmethyl 3-amino-3-methylbutanoate (CID 64701985) is thiophen-2-ylmethyl 3-amino-3-methylbutanoate.
What is the SMILES notation for thiophen-2-ylmethyl 3-amino-3-methylbutanoate?
The canonical SMILES for thiophen-2-ylmethyl 3-amino-3-methylbutanoate is CC(C)(N)CC(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl 3-amino-3-methylbutanoate?
The InChIKey is QDHWYOANZLLTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-10(2,11)6-9(12)13-7-8-4-3-5-14-8/h3-5H,6-7,11H2,1-2H3.
What are the key properties of thiophen-2-ylmethyl 3-amino-3-methylbutanoate?
thiophen-2-ylmethyl 3-amino-3-methylbutanoate has a molecular weight of 213.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-amino-3-methylbutanoate is sourced from PubChem (CID 64701985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).