methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate

C15H22FNO3 — CID 106509489

IUPACmethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
SMILESCCCOCCC(CN)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-3-8-20-9-7-15(11-17,14(18)19-2)12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11,17H2,1-2H3
InChIKeyWLRDWYRYKBZRLX-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.01
Rot. Bonds8

About methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate

methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate (PubChem CID 106509489) 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-propoxybutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
PubChem CID106509489
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
SMILESCCCOCCC(CN)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C15H22FNO3/c1-3-8-20-9-7-15(11-17,14(18)19-2)12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11,17H2,1-2H3
InChIKeyWLRDWYRYKBZRLX-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
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-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate (CID 106509489) is methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate is CCCOCCC(CN)(C(=O)OC)c1cccc(F)c1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate?
The InChIKey is WLRDWYRYKBZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-3-8-20-9-7-15(11-17,14(18)19-2)12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11,17H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate?
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate has a molecular weight of 283.34 g/mol, XLogP of 2.01, 8 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-propoxybutanoate is sourced from PubChem (CID 106509489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).