(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid

C11H11F2N3O3 — CID 58503192

IUPAC(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid
SMILES[N-]=[N+]=NCC(F)(F)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11F2N3O3/c12-11(13,7-15-16-14)9(10(17)18)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1
InChIKeyGRONWVJPRISNHE-SECBINFHSA-N
MW271.22 g/mol
LogP2.60
Rot. Bonds7

About (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid

(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid (PubChem CID 58503192) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid
PubChem CID58503192
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid
SMILES[N-]=[N+]=NCC(F)(F)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H11F2N3O3/c12-11(13,7-15-16-14)9(10(17)18)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1
InChIKeyGRONWVJPRISNHE-SECBINFHSA-N
XLogP2.60
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid (CID 58503192) is (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid is [N-]=[N+]=NCC(F)(F)[C@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid?
The InChIKey is GRONWVJPRISNHE-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c12-11(13,7-15-16-14)9(10(17)18)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid?
(2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid has a molecular weight of 271.22 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-azido-3,3-difluoro-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 58503192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).