methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate

C13H18FNO3 — CID 106490862

IUPACmethyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
SMILESCOC(=O)C(CN)(CC(C)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-9(16)7-13(8-15,12(17)18-2)10-3-5-11(14)6-4-10/h3-6,9,16H,7-8,15H2,1-2H3
InChIKeyAVEBNVRIEMZXGP-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate

methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate (PubChem CID 106490862) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
PubChem CID106490862
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
SMILESCOC(=O)C(CN)(CC(C)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-9(16)7-13(8-15,12(17)18-2)10-3-5-11(14)6-4-10/h3-6,9,16H,7-8,15H2,1-2H3
InChIKeyAVEBNVRIEMZXGP-UHFFFAOYSA-N
XLogP0.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
CID 106490863
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 3-amino-2-(4-fluorophenyl)-2-methylpropanoate
CID 86811738
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
methyl 2-amino-3-fluoro-2-(4-fluorophenyl)butanoate
CID 105486322
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
CID 106509351
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
CID 106489201
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate (CID 106490862) is methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate is COC(=O)C(CN)(CC(C)O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate?
The InChIKey is AVEBNVRIEMZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(16)7-13(8-15,12(17)18-2)10-3-5-11(14)6-4-10/h3-6,9,16H,7-8,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate?
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate has a molecular weight of 255.29 g/mol, XLogP of 0.97, 5 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)-4-hydroxypentanoate is sourced from PubChem (CID 106490862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).