methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22FNO5 — CID 156599478

IUPACmethyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cccc(OC)c1[18F])NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-11(14(19)22-5)9-10-7-6-8-12(21-4)13(10)17/h6-8,11H,9H2,1-5H3,(H,18,20)/i17-1
InChIKeyMOQCZGLMBQSPBR-SJPDSGJFSA-N
MW326.35 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156599478) has the molecular formula C16H22FNO5 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156599478
Molecular FormulaC16H22FNO5
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cccc(OC)c1[18F])NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-11(14(19)22-5)9-10-7-6-8-12(21-4)13(10)17/h6-8,11H,9H2,1-5H3,(H,18,20)/i17-1
InChIKeyMOQCZGLMBQSPBR-SJPDSGJFSA-N
XLogP2.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
methyl 3-(2-fluoro-4-hydroxy-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167089524
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177027428
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl 3-[2-(4-formylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22669057
methyl (2S)-3-(3-bromo-4-fluoro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104068
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 177027533
methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279721

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156599478) is methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cccc(OC)c1[18F])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MOQCZGLMBQSPBR-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-16(2,3)23-15(20)18-11(14(19)22-5)9-10-7-6-8-12(21-4)13(10)17/h6-8,11H,9H2,1-5H3,(H,18,20)/i17-1.
What are the key properties of methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 326.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156599478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).