methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate

C11H14F3NO2S — CID 171618098

IUPACmethyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate
SMILESCOC(=O)C(Cc1cccs1)C(N)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-17-10(16)8(5-7-3-2-4-18-7)9(15)6-11(12,13)14/h2-4,8-9H,5-6,15H2,1H3
InChIKeyOKDJLLYHEDCSOG-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.36
Rot. Bonds5

About methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate

methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate (PubChem CID 171618098) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate
PubChem CID171618098
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Namemethyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate
SMILESCOC(=O)C(Cc1cccs1)C(N)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-17-10(16)8(5-7-3-2-4-18-7)9(15)6-11(12,13)14/h2-4,8-9H,5-6,15H2,1H3
InChIKeyOKDJLLYHEDCSOG-UHFFFAOYSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
(2S)-4,4,4-trifluoro-2-(thiophen-2-ylmethyl)butan-1-amine
CID 129494621
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
1,1-dimethoxy-3-thiophen-2-ylpropan-2-amine
CID 79492317
methyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565
3-methyl-1-thiophen-2-ylpentan-2-amine
CID 61079599
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
2-thiophen-2-ylethyl 2-amino-4-methoxybutanoate
CID 62479012
(2S)-1-methoxy-3-thiophen-2-ylpropan-2-amine
CID 94868216

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate?
The IUPAC name of methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate (CID 171618098) is methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate.
What is the SMILES notation for methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate?
The canonical SMILES for methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate is COC(=O)C(Cc1cccs1)C(N)CC(F)(F)F.
What is the InChIKey of methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate?
The InChIKey is OKDJLLYHEDCSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-17-10(16)8(5-7-3-2-4-18-7)9(15)6-11(12,13)14/h2-4,8-9H,5-6,15H2,1H3.
What are the key properties of methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate?
methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate has a molecular weight of 281.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate is sourced from PubChem (CID 171618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).