methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate

C8H16FNO2 — CID 105436907

IUPACmethyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(CN)C(C)(C)F
InChIInChI=1S/C8H16FNO2/c1-7(2,9)8(3,5-10)6(11)12-4/h5,10H2,1-4H3
InChIKeyBLWWMBCULWFHLE-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds3

About methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate

methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate (PubChem CID 105436907) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate
PubChem CID105436907
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Namemethyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(CN)C(C)(C)F
InChIInChI=1S/C8H16FNO2/c1-7(2,9)8(3,5-10)6(11)12-4/h5,10H2,1-4H3
InChIKeyBLWWMBCULWFHLE-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 14882781
Methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride
CID 71756963
Ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate hydrochloride
CID 137964424
Methyl 2-(aminomethyl)-3,3-dimethylbutanoate hydrochloride
CID 155858403
Methyl 2-(aminomethyl)-2-ethylbutanoate
CID 62596586
Ethyl 4-amino-2-fluoro-3,3-dimethylbutanoate
CID 124151666
Ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate
CID 83855187
Ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
CID 83855266
Methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate
CID 105432091
Methyl 2-(aminomethyl)-3-fluoro-2-methylbutanoate
CID 105432092
Methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate
CID 105432094
Methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate
CID 105436908

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate (CID 105436907) is methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate is COC(=O)C(C)(CN)C(C)(C)F.
What is the InChIKey of methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate?
The InChIKey is BLWWMBCULWFHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-7(2,9)8(3,5-10)6(11)12-4/h5,10H2,1-4H3.
What are the key properties of methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate?
methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-fluoro-2,3-dimethylbutanoate is sourced from PubChem (CID 105436907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).