(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol

C12H17N3O3 — CID 134389500

IUPAC(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol
SMILESCc1ccc(C[C@@H](O)[C@@H](O)C(CO)N=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3O3/c1-8-2-4-9(5-3-8)6-11(17)12(18)10(7-16)14-15-13/h2-5,10-12,16-18H,6-7H2,1H3/t10?,11-,12+/m1/s1
InChIKeyXKQCCNYNCAXDHW-SAIIYOCFSA-N
MW251.29 g/mol
LogP0.93
Rot. Bonds6

About (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol

(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol (PubChem CID 134389500) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol.

Molecular Properties

Compound Name(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol
PubChem CID134389500
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol
SMILESCc1ccc(C[C@@H](O)[C@@H](O)C(CO)N=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3O3/c1-8-2-4-9(5-3-8)6-11(17)12(18)10(7-16)14-15-13/h2-5,10-12,16-18H,6-7H2,1H3/t10?,11-,12+/m1/s1
InChIKeyXKQCCNYNCAXDHW-SAIIYOCFSA-N
XLogP0.93
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol?
The IUPAC name of (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol (CID 134389500) is (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol.
What is the SMILES notation for (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol?
The canonical SMILES for (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol is Cc1ccc(C[C@@H](O)[C@@H](O)C(CO)N=[N+]=[N-])cc1.
What is the InChIKey of (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol?
The InChIKey is XKQCCNYNCAXDHW-SAIIYOCFSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-2-4-9(5-3-8)6-11(17)12(18)10(7-16)14-15-13/h2-5,10-12,16-18H,6-7H2,1H3/t10?,11-,12+/m1/s1.
What are the key properties of (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol?
(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol has a molecular weight of 251.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol is sourced from PubChem (CID 134389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).