tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate

C15H22FNO3 — CID 103522391

IUPACtert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO3/c1-15(2,3)20-14(18)11(9-17)7-10-5-6-13(19-4)12(16)8-10/h5-6,8,11H,7,9,17H2,1-4H3
InChIKeyUQBJTYGMPRZASJ-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate

tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate (PubChem CID 103522391) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
PubChem CID103522391
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Nametert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO3/c1-15(2,3)20-14(18)11(9-17)7-10-5-6-13(19-4)12(16)8-10/h5-6,8,11H,7,9,17H2,1-4H3
InChIKeyUQBJTYGMPRZASJ-UHFFFAOYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylpropanamide
CID 124512316
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 65096529
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63889804
(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 10029122
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
2-(aminomethyl)-N-tert-butyl-3-(4-methoxy-3-methylphenyl)propanamide
CID 62131885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate (CID 103522391) is tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate is COc1ccc(CC(CN)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is UQBJTYGMPRZASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-15(2,3)20-14(18)11(9-17)7-10-5-6-13(19-4)12(16)8-10/h5-6,8,11H,7,9,17H2,1-4H3.
What are the key properties of tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate?
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 283.34 g/mol, XLogP of 2.29, 5 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-(3-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 103522391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).