methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate

C10H10FN3O3 — CID 170206497

IUPACmethyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(F)c1)N=[N+]=[N-]
InChIInChI=1S/C10H10FN3O3/c1-17-10(16)8(13-14-12)5-6-2-3-9(15)7(11)4-6/h2-4,8,15H,5H2,1H3/t8-/m0/s1
InChIKeyXUKZABYBSSLTOO-QMMMGPOBSA-N
MW239.21 g/mol
LogP1.93
Rot. Bonds4

About methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate

methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate (PubChem CID 170206497) has the molecular formula C10H10FN3O3 and a molecular weight of 239.21 g/mol. Its IUPAC name is methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
PubChem CID170206497
Molecular FormulaC10H10FN3O3
Molecular Weight239.21 g/mol
Exact Mass239.07
IUPAC Namemethyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(F)c1)N=[N+]=[N-]
InChIInChI=1S/C10H10FN3O3/c1-17-10(16)8(13-14-12)5-6-2-3-9(15)7(11)4-6/h2-4,8,15H,5H2,1H3/t8-/m0/s1
InChIKeyXUKZABYBSSLTOO-QMMMGPOBSA-N
XLogP1.93
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate
CID 167878890
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate
CID 126818997
(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
CID 59552594
dimethyl 2-azido-5-bromohexanedioate
CID 11426390
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate
CID 102301054

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate (CID 170206497) is methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c(F)c1)N=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate?
The InChIKey is XUKZABYBSSLTOO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10FN3O3/c1-17-10(16)8(13-14-12)5-6-2-3-9(15)7(11)4-6/h2-4,8,15H,5H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate?
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate has a molecular weight of 239.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 170206497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).