methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate

C12H19NO2S — CID 79629616

IUPACmethyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCCc1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,11(14)15-3)9-13-7-6-10-5-4-8-16-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyBITKVAAIRZZGEQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.08
Rot. Bonds6

About methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate

methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate (PubChem CID 79629616) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
PubChem CID79629616
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCCc1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,11(14)15-3)9-13-7-6-10-5-4-8-16-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyBITKVAAIRZZGEQ-UHFFFAOYSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propanoate
CID 79621848
methyl 3-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpropanoate
CID 79619619
1-(dimethylamino)-2-methyl-3-(2-thiophen-2-ylethylamino)propan-2-ol
CID 106147667
2-methyl-4-(2-thiophen-2-ylethylamino)butan-2-ol
CID 79361899
3-methoxy-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 60925441
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine
CID 115200758
4-amino-2,2-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157089
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
3-methoxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 103235533
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
2-(2-methoxyethylamino)-N-(2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119687947

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate (CID 79629616) is methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate is COC(=O)C(C)(C)CNCCc1cccs1.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate?
The InChIKey is BITKVAAIRZZGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,11(14)15-3)9-13-7-6-10-5-4-8-16-10/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate?
methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate has a molecular weight of 241.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate is sourced from PubChem (CID 79629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).