tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate

C13H21NO2S — CID 64686931

IUPACtert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
SMILESCC(NC(C)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-9(11-7-6-8-17-11)14-10(2)12(15)16-13(3,4)5/h6-10,14H,1-5H3
InChIKeyCMIGTKLLRCXENU-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate

tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate (PubChem CID 64686931) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
PubChem CID64686931
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nametert-butyl 2-(1-thiophen-2-ylethylamino)propanoate
SMILESCC(NC(C)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-9(11-7-6-8-17-11)14-10(2)12(15)16-13(3,4)5/h6-10,14H,1-5H3
InChIKeyCMIGTKLLRCXENU-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(1-thiophen-2-ylpropylamino)propanoate
CID 66338688
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
N-methyl-2-[[(1S)-1-thiophen-2-ylethyl]amino]propanamide
CID 81408171
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
N-propan-2-yl-2-(1-thiophen-2-ylethylamino)propanamide
CID 43398665
N-[(2-methylpropan-2-yl)oxy]-1-thiophen-2-ylethanamine
CID 82720685
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
CID 81375746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate?
The IUPAC name of tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate (CID 64686931) is tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate?
The canonical SMILES for tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate is CC(NC(C)c1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate?
The InChIKey is CMIGTKLLRCXENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(11-7-6-8-17-11)14-10(2)12(15)16-13(3,4)5/h6-10,14H,1-5H3.
What are the key properties of tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate?
tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate has a molecular weight of 255.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-thiophen-2-ylethylamino)propanoate is sourced from PubChem (CID 64686931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).