(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol

C13H16BrN3O4 — CID 45104505

IUPAC(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol
SMILESCOC1O[C@H]([C@H](COc2ccc(Br)cc2)N=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C13H16BrN3O4/c1-19-13-11(18)6-12(21-13)10(16-17-15)7-20-9-4-2-8(14)3-5-9/h2-5,10-13,18H,6-7H2,1H3/t10-,11+,12-,13?/m0/s1
InChIKeyKFXMEHUGMXVSKW-FXJUQPSGSA-N
MW358.19 g/mol
LogP2.63
Rot. Bonds6

About (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol

(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol (PubChem CID 45104505) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol
PubChem CID45104505
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol
SMILESCOC1O[C@H]([C@H](COc2ccc(Br)cc2)N=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C13H16BrN3O4/c1-19-13-11(18)6-12(21-13)10(16-17-15)7-20-9-4-2-8(14)3-5-9/h2-5,10-13,18H,6-7H2,1H3/t10-,11+,12-,13?/m0/s1
InChIKeyKFXMEHUGMXVSKW-FXJUQPSGSA-N
XLogP2.63
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol?
The IUPAC name of (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol (CID 45104505) is (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol.
What is the SMILES notation for (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol?
The canonical SMILES for (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol is COC1O[C@H]([C@H](COc2ccc(Br)cc2)N=[N+]=[N-])C[C@H]1O.
What is the InChIKey of (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol?
The InChIKey is KFXMEHUGMXVSKW-FXJUQPSGSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-19-13-11(18)6-12(21-13)10(16-17-15)7-20-9-4-2-8(14)3-5-9/h2-5,10-13,18H,6-7H2,1H3/t10-,11+,12-,13?/m0/s1.
What are the key properties of (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol?
(3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol has a molecular weight of 358.19 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(1S)-1-azido-2-(4-bromophenoxy)ethyl]-2-methoxyoxolan-3-ol is sourced from PubChem (CID 45104505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).