methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate

C12H19NO2S — CID 62488456

IUPACmethyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)(NCc1cccs1)C(C)C
InChIInChI=1S/C12H19NO2S/c1-9(2)12(3,11(14)15-4)13-8-10-6-5-7-16-10/h5-7,9,13H,8H2,1-4H3
InChIKeyAVPAJHZBPGEVCO-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.43
Rot. Bonds5

About methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate

methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate (PubChem CID 62488456) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
PubChem CID62488456
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)(NCc1cccs1)C(C)C
InChIInChI=1S/C12H19NO2S/c1-9(2)12(3,11(14)15-4)13-8-10-6-5-7-16-10/h5-7,9,13H,8H2,1-4H3
InChIKeyAVPAJHZBPGEVCO-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethoxy-2-methyl-2-(thiophen-2-ylmethylamino)propanamide
CID 66165551
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
methyl 2-hydroxy-2-methyl-3-(1-thiophen-2-ylpropan-2-ylamino)propanoate
CID 104644473
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
methyl 2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propanoate
CID 79621848
methyl 2-(3-bromo-4-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 62913533
ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate
CID 106523353
methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 82956328
2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61002200
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
CID 106675991
2-methyl-2-(thiophen-2-ylmethylamino)propan-1-ol chloride
CID 53347623

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate?
The IUPAC name of methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate (CID 62488456) is methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate is COC(=O)C(C)(NCc1cccs1)C(C)C.
What is the InChIKey of methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate?
The InChIKey is AVPAJHZBPGEVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(2)12(3,11(14)15-4)13-8-10-6-5-7-16-10/h5-7,9,13H,8H2,1-4H3.
What are the key properties of methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate?
methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate has a molecular weight of 241.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate is sourced from PubChem (CID 62488456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).