methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate

C15H22FNO3 — CID 106509496

IUPACmethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
SMILESCOC(=O)C(CN)(CCOC(C)C)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-11(2)20-8-7-15(10-17,14(18)19-3)12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,17H2,1-3H3
InChIKeyGOIJKVBAWKJDGT-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.01
Rot. Bonds7

About methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate

methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate (PubChem CID 106509496) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
PubChem CID106509496
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
SMILESCOC(=O)C(CN)(CCOC(C)C)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-11(2)20-8-7-15(10-17,14(18)19-3)12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,17H2,1-3H3
InChIKeyGOIJKVBAWKJDGT-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoate
CID 106509505
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-amino-3-fluoro-2-(3-fluorophenyl)butanoate
CID 105486320
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
CID 106490409
methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
CID 106509500
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate (CID 106509496) is methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate is COC(=O)C(CN)(CCOC(C)C)c1cccc(F)c1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate?
The InChIKey is GOIJKVBAWKJDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-11(2)20-8-7-15(10-17,14(18)19-3)12-5-4-6-13(16)9-12/h4-6,9,11H,7-8,10,17H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate?
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate has a molecular weight of 283.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate is sourced from PubChem (CID 106509496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).