methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate

C15H22FNO3 — CID 106490863

IUPACmethyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
SMILESCOC(=O)C(CN)(CCC(C)(C)O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO3/c1-14(2,19)8-9-15(10-17,13(18)20-3)11-4-6-12(16)7-5-11/h4-7,19H,8-10,17H2,1-3H3
InChIKeyBFJSRTFOEFAIDN-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate

methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate (PubChem CID 106490863) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
PubChem CID106490863
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
SMILESCOC(=O)C(CN)(CCC(C)(C)O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO3/c1-14(2,19)8-9-15(10-17,13(18)20-3)11-4-6-12(16)7-5-11/h4-7,19H,8-10,17H2,1-3H3
InChIKeyBFJSRTFOEFAIDN-UHFFFAOYSA-N
XLogP1.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
CID 106509351
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
CID 106490862
methyl 3-amino-2-(4-fluorophenyl)-2-methylpropanoate
CID 86811738
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate (CID 106490863) is methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate is COC(=O)C(CN)(CCC(C)(C)O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate?
The InChIKey is BFJSRTFOEFAIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-14(2,19)8-9-15(10-17,13(18)20-3)11-4-6-12(16)7-5-11/h4-7,19H,8-10,17H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate?
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate has a molecular weight of 283.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate is sourced from PubChem (CID 106490863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).