ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate

C15H21F2NO3 — CID 106490323

IUPACethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
SMILESCCOC(=O)C(CN)(CCCOC)c1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-21-14(19)15(10-18,5-4-6-20-2)11-7-12(16)9-13(17)8-11/h7-9H,3-6,10,18H2,1-2H3
InChIKeyGHGQVJLXRYQWEO-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.15
Rot. Bonds8

About ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate

ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate (PubChem CID 106490323) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
PubChem CID106490323
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
SMILESCCOC(=O)C(CN)(CCCOC)c1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-21-14(19)15(10-18,5-4-6-20-2)11-7-12(16)9-13(17)8-11/h7-9H,3-6,10,18H2,1-2H3
InChIKeyGHGQVJLXRYQWEO-UHFFFAOYSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.15
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

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(1R,2S)-rel-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester; trans-(+/-)-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester
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Methyl 3-amino-2-methyl-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate (CID 106490323) is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate is CCOC(=O)C(CN)(CCCOC)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate?
The InChIKey is GHGQVJLXRYQWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-3-21-14(19)15(10-18,5-4-6-20-2)11-7-12(16)9-13(17)8-11/h7-9H,3-6,10,18H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate?
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate has a molecular weight of 301.33 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate is sourced from PubChem (CID 106490323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).