methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate

C9H18FNO2 — CID 105445115

IUPACmethyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate
SMILESCOC(=O)C(CN)(C(C)C)C(C)F
InChIInChI=1S/C9H18FNO2/c1-6(2)9(5-11,7(3)10)8(12)13-4/h6-7H,5,11H2,1-4H3
InChIKeyPTUAEEDIWCMBTK-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.12
Rot. Bonds4

About methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate

methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate (PubChem CID 105445115) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate
PubChem CID105445115
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Namemethyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate
SMILESCOC(=O)C(CN)(C(C)C)C(C)F
InChIInChI=1S/C9H18FNO2/c1-6(2)9(5-11,7(3)10)8(12)13-4/h6-7H,5,11H2,1-4H3
InChIKeyPTUAEEDIWCMBTK-UHFFFAOYSA-N
XLogP1.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.12
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
Methyl 2-(aminomethyl)-3,3-dimethylbutanoate hydrochloride
CID 155858403
Methyl 2-(aminomethyl)-2-ethylbutanoate
CID 62596586
ethyl (2S,3S)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273131
propyl (2S,3S)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273177
propyl (2R,3R)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273197
ethyl (2R,3R)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273224
butyl (2R,3R)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273334
butyl (2S,3S)-3-amino-2-tert-butyl-4,4,4-trifluorobutanoate
CID 140273363
Ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate
CID 83855187
Ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
CID 83855266

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate (CID 105445115) is methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate is COC(=O)C(CN)(C(C)C)C(C)F.
What is the InChIKey of methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate?
The InChIKey is PTUAEEDIWCMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-6(2)9(5-11,7(3)10)8(12)13-4/h6-7H,5,11H2,1-4H3.
What are the key properties of methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate?
methyl 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoate has a molecular weight of 191.25 g/mol, XLogP of 1.12, 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-(1-fluoroethyl)-3-methylbutanoate is sourced from PubChem (CID 105445115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).