(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate

C13H19NO3S — CID 113369221

IUPAC(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
SMILESCC1CC(OC(=O)C(N)c2cccs2)CC(C)O1
InChIInChI=1S/C13H19NO3S/c1-8-6-10(7-9(2)16-8)17-13(15)12(14)11-4-3-5-18-11/h3-5,8-10,12H,6-7,14H2,1-2H3
InChIKeyOJBRXINNMHNKGC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.25
Rot. Bonds3

About (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate

(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate (PubChem CID 113369221) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
PubChem CID113369221
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
SMILESCC1CC(OC(=O)C(N)c2cccs2)CC(C)O1
InChIInChI=1S/C13H19NO3S/c1-8-6-10(7-9(2)16-8)17-13(15)12(14)11-4-3-5-18-11/h3-5,8-10,12H,6-7,14H2,1-2H3
InChIKeyOJBRXINNMHNKGC-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl 2-amino-2-thiophen-2-ylacetate
CID 115285077
[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
CID 56925926
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-thiophen-2-ylacetate bromide
CID 72712473
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
(3-methylcyclohexyl)methyl 2-amino-2-thiophen-2-ylacetate
CID 114197190
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
2-amino-1-(3-methylcyclohexyl)-2-thiophen-2-ylethanone
CID 116601534
2-amino-N-(oxetan-3-yl)-2-thiophen-2-ylacetamide
CID 115287511
3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate
CID 115285085
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
2-amino-N-(2,4-dimethylcyclohexyl)-2-thiophen-2-ylacetamide
CID 115287324
ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate (CID 113369221) is (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate is CC1CC(OC(=O)C(N)c2cccs2)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate?
The InChIKey is OJBRXINNMHNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-6-10(7-9(2)16-8)17-13(15)12(14)11-4-3-5-18-11/h3-5,8-10,12H,6-7,14H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate?
(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate has a molecular weight of 269.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate is sourced from PubChem (CID 113369221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).