(2R,4S)-4-azido-2-(4-methylphenyl)oxane

C12H15N3O — CID 101430477

IUPAC(2R,4S)-4-azido-2-(4-methylphenyl)oxane
SMILESCc1ccc([C@H]2C[C@@H](N=[N+]=[N-])CCO2)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)12-8-11(14-15-13)6-7-16-12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyYJAJULGJEOLPRL-NWDGAFQWSA-N
MW217.27 g/mol
LogP3.53
Rot. Bonds2

About (2R,4S)-4-azido-2-(4-methylphenyl)oxane

(2R,4S)-4-azido-2-(4-methylphenyl)oxane (PubChem CID 101430477) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (2R,4S)-4-azido-2-(4-methylphenyl)oxane.

Molecular Properties

Compound Name(2R,4S)-4-azido-2-(4-methylphenyl)oxane
PubChem CID101430477
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(2R,4S)-4-azido-2-(4-methylphenyl)oxane
SMILESCc1ccc([C@H]2C[C@@H](N=[N+]=[N-])CCO2)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)12-8-11(14-15-13)6-7-16-12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyYJAJULGJEOLPRL-NWDGAFQWSA-N
XLogP3.53
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-azido-2-(4-methylphenyl)oxane?
The IUPAC name of (2R,4S)-4-azido-2-(4-methylphenyl)oxane (CID 101430477) is (2R,4S)-4-azido-2-(4-methylphenyl)oxane.
What is the SMILES notation for (2R,4S)-4-azido-2-(4-methylphenyl)oxane?
The canonical SMILES for (2R,4S)-4-azido-2-(4-methylphenyl)oxane is Cc1ccc([C@H]2C[C@@H](N=[N+]=[N-])CCO2)cc1.
What is the InChIKey of (2R,4S)-4-azido-2-(4-methylphenyl)oxane?
The InChIKey is YJAJULGJEOLPRL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)12-8-11(14-15-13)6-7-16-12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-4-azido-2-(4-methylphenyl)oxane?
(2R,4S)-4-azido-2-(4-methylphenyl)oxane has a molecular weight of 217.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-azido-2-(4-methylphenyl)oxane is sourced from PubChem (CID 101430477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).