tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate

C11H17NO2S — CID 59478678

IUPACtert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CCN)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9-6-8(4-5-12)7-15-9/h6-7H,4-5,12H2,1-3H3
InChIKeyXASAJESOKOFEBL-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate

tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate (PubChem CID 59478678) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate
PubChem CID59478678
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Nametert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CCN)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9-6-8(4-5-12)7-15-9/h6-7H,4-5,12H2,1-3H3
InChIKeyXASAJESOKOFEBL-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate (CID 59478678) is tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1cc(CCN)cs1.
What is the InChIKey of tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate?
The InChIKey is XASAJESOKOFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(2,3)14-10(13)9-6-8(4-5-12)7-15-9/h6-7H,4-5,12H2,1-3H3.
What are the key properties of tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate?
tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate has a molecular weight of 227.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminoethyl)thiophene-2-carboxylate is sourced from PubChem (CID 59478678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).