methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate

C8H16FNO2 — CID 105436908

IUPACmethyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate
SMILESCCC(CN)(C(=O)OC)C(C)F
InChIInChI=1S/C8H16FNO2/c1-4-8(5-10,6(2)9)7(11)12-3/h6H,4-5,10H2,1-3H3
InChIKeyQJXQPGIXWLTNTF-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate

methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate (PubChem CID 105436908) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate
PubChem CID105436908
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Namemethyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate
SMILESCCC(CN)(C(=O)OC)C(C)F
InChIInChI=1S/C8H16FNO2/c1-4-8(5-10,6(2)9)7(11)12-3/h6H,4-5,10H2,1-3H3
InChIKeyQJXQPGIXWLTNTF-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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
Tert-butyl 2-(aminomethyl)-2-ethylbutanoate
CID 54399069
Methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride
CID 71756963
Methyl 2-(aminomethyl)-2-ethylbutanoate
CID 62596586
butyl (3R)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273188
butyl (3S)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273277
propyl (3S)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273335
propyl (3R)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273383
ethyl (3R)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273407
ethyl (3S)-3-amino-2,2-diethyl-4,4,4-trifluorobutanoate
CID 140273411
Ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
CID 83855266
Methyl 2-(aminomethyl)-3-fluoro-2-methylbutanoate
CID 105432092

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate (CID 105436908) is methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate is CCC(CN)(C(=O)OC)C(C)F.
What is the InChIKey of methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate?
The InChIKey is QJXQPGIXWLTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-4-8(5-10,6(2)9)7(11)12-3/h6H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate?
methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-ethyl-3-fluorobutanoate is sourced from PubChem (CID 105436908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).