tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate

C16H25NO3 — CID 103522430

IUPACtert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-5-19-14-8-6-12(7-9-14)10-13(11-17)15(18)20-16(2,3)4/h6-9,13H,5,10-11,17H2,1-4H3
InChIKeyKYLZQBMYQXONSB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.54
Rot. Bonds6

About tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate

tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate (PubChem CID 103522430) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
PubChem CID103522430
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-5-19-14-8-6-12(7-9-14)10-13(11-17)15(18)20-16(2,3)4/h6-9,13H,5,10-11,17H2,1-4H3
InChIKeyKYLZQBMYQXONSB-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate
CID 87701527
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate
CID 150865764
2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184966
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 119306208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate (CID 103522430) is tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate is CCOc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate?
The InChIKey is KYLZQBMYQXONSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-19-14-8-6-12(7-9-14)10-13(11-17)15(18)20-16(2,3)4/h6-9,13H,5,10-11,17H2,1-4H3.
What are the key properties of tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate?
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 103522430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).