(2S)-2-azido-3-(4-fluorophenyl)propanoic acid

C9H8FN3O2 — CID 59552594

IUPAC(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C9H8FN3O2/c10-7-3-1-6(2-4-7)5-8(9(14)15)12-13-11/h1-4,8H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyUHVMZTYRTFAMCF-QMMMGPOBSA-N
MW209.18 g/mol
LogP2.13
Rot. Bonds4

About (2S)-2-azido-3-(4-fluorophenyl)propanoic acid

(2S)-2-azido-3-(4-fluorophenyl)propanoic acid (PubChem CID 59552594) has the molecular formula C9H8FN3O2 and a molecular weight of 209.18 g/mol. Its IUPAC name is (2S)-2-azido-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
PubChem CID59552594
Molecular FormulaC9H8FN3O2
Molecular Weight209.18 g/mol
Exact Mass209.06
IUPAC Name(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C9H8FN3O2/c10-7-3-1-6(2-4-7)5-8(9(14)15)12-13-11/h1-4,8H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyUHVMZTYRTFAMCF-QMMMGPOBSA-N
XLogP2.13
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2S)-2-azido-3-quinolin-6-ylpropanoic acid
CID 155588272
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
phenyl 2-azido-3-phenylpropanoate
CID 75291356
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-azido-3-hydroxypropanoic acid
CID 54415353
2-azido-3-benzylsulfanylpropanoic acid
CID 123696445
(2S)-3-amino-2-azidopropanoic acid
CID 11579126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-azido-3-(4-fluorophenyl)propanoic acid (CID 59552594) is (2S)-2-azido-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-azido-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-azido-3-(4-fluorophenyl)propanoic acid is [N-]=[N+]=N[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-azido-3-(4-fluorophenyl)propanoic acid?
The InChIKey is UHVMZTYRTFAMCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8FN3O2/c10-7-3-1-6(2-4-7)5-8(9(14)15)12-13-11/h1-4,8H,5H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-azido-3-(4-fluorophenyl)propanoic acid?
(2S)-2-azido-3-(4-fluorophenyl)propanoic acid has a molecular weight of 209.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59552594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).