(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane

C12H15N3O — CID 125456018

IUPAC(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
SMILESCc1ccccc1[C@@H]1CO[C@@H](CN=[N+]=[N-])C1
InChIInChI=1S/C12H15N3O/c1-9-4-2-3-5-12(9)10-6-11(16-8-10)7-14-15-13/h2-5,10-11H,6-8H2,1H3/t10-,11+/m0/s1
InChIKeyJTMXCPVLXZAMKC-WDEREUQCSA-N
MW217.27 g/mol
LogP3.18
Rot. Bonds3

About (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane

(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane (PubChem CID 125456018) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane.

Molecular Properties

Compound Name(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
PubChem CID125456018
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
SMILESCc1ccccc1[C@@H]1CO[C@@H](CN=[N+]=[N-])C1
InChIInChI=1S/C12H15N3O/c1-9-4-2-3-5-12(9)10-6-11(16-8-10)7-14-15-13/h2-5,10-11H,6-8H2,1H3/t10-,11+/m0/s1
InChIKeyJTMXCPVLXZAMKC-WDEREUQCSA-N
XLogP3.18
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.18
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,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?
The IUPAC name of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane (CID 125456018) is (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane.
What is the SMILES notation for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?
The canonical SMILES for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane is Cc1ccccc1[C@@H]1CO[C@@H](CN=[N+]=[N-])C1.
What is the InChIKey of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?
The InChIKey is JTMXCPVLXZAMKC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-4-2-3-5-12(9)10-6-11(16-8-10)7-14-15-13/h2-5,10-11H,6-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane?
(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane has a molecular weight of 217.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane is sourced from PubChem (CID 125456018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).