tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate

C15H22FNO3 — CID 166445593

IUPACtert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C[C@](C)(N)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO3/c1-14(2,3)20-13(18)15(4,17)9-10-6-7-12(19-5)11(16)8-10/h6-8H,9,17H2,1-5H3/t15-/m0/s1
InChIKeyIJKMCYNWNPHRAZ-HNNXBMFYSA-N
MW283.34 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate

tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate (PubChem CID 166445593) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
PubChem CID166445593
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Nametert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C[C@](C)(N)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO3/c1-14(2,3)20-13(18)15(4,17)9-10-6-7-12(19-5)11(16)8-10/h6-8H,9,17H2,1-5H3/t15-/m0/s1
InChIKeyIJKMCYNWNPHRAZ-HNNXBMFYSA-N
XLogP2.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate (CID 166445593) is tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate is COc1ccc(C[C@](C)(N)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
The InChIKey is IJKMCYNWNPHRAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-14(2,3)20-13(18)15(4,17)9-10-6-7-12(19-5)11(16)8-10/h6-8H,9,17H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate?
tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate has a molecular weight of 283.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 166445593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).