methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate

C7H14FNO2 — CID 105432091

IUPACmethyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate
SMILESCOC(=O)C(CN)C(C)(C)F
InChIInChI=1S/C7H14FNO2/c1-7(2,8)5(4-9)6(10)11-3/h5H,4,9H2,1-3H3
InChIKeyIVAPDQDPNIWLPE-UHFFFAOYSA-N
MW163.19 g/mol
LogP0.48
Rot. Bonds3

About methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate

methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate (PubChem CID 105432091) has the molecular formula C7H14FNO2 and a molecular weight of 163.19 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate
PubChem CID105432091
Molecular FormulaC7H14FNO2
Molecular Weight163.19 g/mol
Exact Mass163.10
IUPAC Namemethyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate
SMILESCOC(=O)C(CN)C(C)(C)F
InChIInChI=1S/C7H14FNO2/c1-7(2,8)5(4-9)6(10)11-3/h5H,4,9H2,1-3H3
InChIKeyIVAPDQDPNIWLPE-UHFFFAOYSA-N
XLogP0.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate (CID 105432091) is methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate is COC(=O)C(CN)C(C)(C)F.
What is the InChIKey of methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate?
The InChIKey is IVAPDQDPNIWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2/c1-7(2,8)5(4-9)6(10)11-3/h5H,4,9H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate?
methyl 2-(aminomethyl)-3-fluoro-3-methylbutanoate has a molecular weight of 163.19 g/mol, XLogP of 0.48, 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-3-methylbutanoate is sourced from PubChem (CID 105432091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).