ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate

C16H24FNO3 — CID 106488731

IUPACethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccc(OC)cc1F)C(C)C
InChIInChI=1S/C16H24FNO3/c1-5-21-15(19)16(10-18,11(2)3)9-12-6-7-13(20-4)8-14(12)17/h6-8,11H,5,9-10,18H2,1-4H3
InChIKeyMXIQEBVITWRNMG-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.54
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate

ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate (PubChem CID 106488731) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
PubChem CID106488731
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Nameethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccc(OC)cc1F)C(C)C
InChIInChI=1S/C16H24FNO3/c1-5-21-15(19)16(10-18,11(2)3)9-12-6-7-13(20-4)8-14(12)17/h6-8,11H,5,9-10,18H2,1-4H3
InChIKeyMXIQEBVITWRNMG-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094
ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
CID 106488224
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-3-ol
CID 102878488
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide;hydrochloride
CID 119607834
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate (CID 106488731) is ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate is CCOC(=O)C(CN)(Cc1ccc(OC)cc1F)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is MXIQEBVITWRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-5-21-15(19)16(10-18,11(2)3)9-12-6-7-13(20-4)8-14(12)17/h6-8,11H,5,9-10,18H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 297.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 106488731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).