ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate

C15H22FNO3 — CID 106490298

IUPACethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
SMILESCCOC(=O)C(CN)(CCCCO)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-2-20-14(19)15(11-17,8-3-4-9-18)12-6-5-7-13(16)10-12/h5-7,10,18H,2-4,8-9,11,17H2,1H3
InChIKeyBBAGJGBOULVKQY-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.75
Rot. Bonds8

About ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate

ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate (PubChem CID 106490298) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
PubChem CID106490298
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Nameethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
SMILESCCOC(=O)C(CN)(CCCCO)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-2-20-14(19)15(11-17,8-3-4-9-18)12-6-5-7-13(16)10-12/h5-7,10,18H,2-4,8-9,11,17H2,1H3
InChIKeyBBAGJGBOULVKQY-UHFFFAOYSA-N
XLogP1.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
CID 106490323
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate (CID 106490298) is ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate is CCOC(=O)C(CN)(CCCCO)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate?
The InChIKey is BBAGJGBOULVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-2-20-14(19)15(11-17,8-3-4-9-18)12-6-5-7-13(16)10-12/h5-7,10,18H,2-4,8-9,11,17H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate?
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate has a molecular weight of 283.34 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate is sourced from PubChem (CID 106490298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).