ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate

C13H21NO2S — CID 61319361

IUPACethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
SMILESCCOC(=O)C(NCc1cccs1)C(C)CC
InChIInChI=1S/C13H21NO2S/c1-4-10(3)12(13(15)16-5-2)14-9-11-7-6-8-17-11/h6-8,10,12,14H,4-5,9H2,1-3H3
InChIKeyBXODXIFLDVFUMQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.82
Rot. Bonds7

About ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate

ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate (PubChem CID 61319361) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
PubChem CID61319361
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
SMILESCCOC(=O)C(NCc1cccs1)C(C)CC
InChIInChI=1S/C13H21NO2S/c1-4-10(3)12(13(15)16-5-2)14-9-11-7-6-8-17-11/h6-8,10,12,14H,4-5,9H2,1-3H3
InChIKeyBXODXIFLDVFUMQ-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
(2R,3S)-3-methyl-N-(thiophen-2-ylmethyl)pentan-2-amine
CID 28669346
ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
3-methyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)pentanamide
CID 174883197
(thiophen-2-ylmethylamino) 2-methylbutanoate
CID 23185815
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 62121692

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate?
The IUPAC name of ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate (CID 61319361) is ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate.
What is the SMILES notation for ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate?
The canonical SMILES for ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate is CCOC(=O)C(NCc1cccs1)C(C)CC.
What is the InChIKey of ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate?
The InChIKey is BXODXIFLDVFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-10(3)12(13(15)16-5-2)14-9-11-7-6-8-17-11/h6-8,10,12,14H,4-5,9H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate?
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate has a molecular weight of 255.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate is sourced from PubChem (CID 61319361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).