(2S,3S)-3-azido-4-phenylbutane-1,2-diol

C10H13N3O2 — CID 11117244

IUPAC(2S,3S)-3-azido-4-phenylbutane-1,2-diol
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H](O)CO
InChIInChI=1S/C10H13N3O2/c11-13-12-9(10(15)7-14)6-8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2/t9-,10+/m0/s1
InChIKeyJTCZSTHUGMZUHS-VHSXEESVSA-N
MW207.23 g/mol
LogP1.26
Rot. Bonds5

About (2S,3S)-3-azido-4-phenylbutane-1,2-diol

(2S,3S)-3-azido-4-phenylbutane-1,2-diol (PubChem CID 11117244) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S,3S)-3-azido-4-phenylbutane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-azido-4-phenylbutane-1,2-diol
PubChem CID11117244
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(2S,3S)-3-azido-4-phenylbutane-1,2-diol
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H](O)CO
InChIInChI=1S/C10H13N3O2/c11-13-12-9(10(15)7-14)6-8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2/t9-,10+/m0/s1
InChIKeyJTCZSTHUGMZUHS-VHSXEESVSA-N
XLogP1.26
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 (2S,3S)-3-azido-4-phenylbutane-1,2-diol?
The IUPAC name of (2S,3S)-3-azido-4-phenylbutane-1,2-diol (CID 11117244) is (2S,3S)-3-azido-4-phenylbutane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-azido-4-phenylbutane-1,2-diol?
The canonical SMILES for (2S,3S)-3-azido-4-phenylbutane-1,2-diol is [N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2S,3S)-3-azido-4-phenylbutane-1,2-diol?
The InChIKey is JTCZSTHUGMZUHS-VHSXEESVSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-13-12-9(10(15)7-14)6-8-4-2-1-3-5-8/h1-5,9-10,14-15H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (2S,3S)-3-azido-4-phenylbutane-1,2-diol?
(2S,3S)-3-azido-4-phenylbutane-1,2-diol has a molecular weight of 207.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-4-phenylbutane-1,2-diol is sourced from PubChem (CID 11117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).