3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate

C12H19NO2S — CID 115285085

IUPAC3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate
SMILESCC(C)(C)CCOC(=O)C(N)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)6-7-15-11(14)10(13)9-5-4-8-16-9/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyPDENHGAQVWIIPF-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.73
Rot. Bonds4

About 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate

3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate (PubChem CID 115285085) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate
PubChem CID115285085
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate
SMILESCC(C)(C)CCOC(=O)C(N)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)6-7-15-11(14)10(13)9-5-4-8-16-9/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyPDENHGAQVWIIPF-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-5,5-dimethyl-1-thiophen-2-ylhexan-2-one
CID 116601453
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
2-(3,3-dimethylbutoxy)-2-thiophen-2-ylethanamine
CID 66234022
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
2-amino-N-(2-hydroxy-2,4-dimethylpentyl)-2-thiophen-2-ylacetamide
CID 113279319
1-amino-3-methyl-1-thiophen-2-ylpentan-2-one
CID 116601464
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017
2-[(2-amino-2-thiophen-2-ylacetyl)-methylamino]acetic acid
CID 115286833
2-amino-N-[2-(dimethylamino)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 115287286
2-amino-N-[(2R)-2-hydroxypropyl]-2-thiophen-2-ylacetamide
CID 107221006
2-amino-N-(4-methoxybutyl)-2-thiophen-2-ylacetamide
CID 115287104

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate?
The IUPAC name of 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate (CID 115285085) is 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate.
What is the SMILES notation for 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate?
The canonical SMILES for 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate is CC(C)(C)CCOC(=O)C(N)c1cccs1.
What is the InChIKey of 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate?
The InChIKey is PDENHGAQVWIIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,3)6-7-15-11(14)10(13)9-5-4-8-16-9/h4-5,8,10H,6-7,13H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate?
3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate has a molecular weight of 241.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate is sourced from PubChem (CID 115285085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).