(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane

C13H16ClN3O2 — CID 101080842

IUPAC(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane
SMILES[N-]=[N+]=NCC[C@@H]1C[C@@H](OCc2ccccc2)C(Cl)O1
InChIInChI=1S/C13H16ClN3O2/c14-13-12(8-11(19-13)6-7-16-17-15)18-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13?/m1/s1
InChIKeyIKXGALFOAGDSLU-ZNRZSNADSA-N
MW281.74 g/mol
LogP3.63
Rot. Bonds6

About (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane

(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane (PubChem CID 101080842) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane.

Molecular Properties

Compound Name(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane
PubChem CID101080842
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane
SMILES[N-]=[N+]=NCC[C@@H]1C[C@@H](OCc2ccccc2)C(Cl)O1
InChIInChI=1S/C13H16ClN3O2/c14-13-12(8-11(19-13)6-7-16-17-15)18-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13?/m1/s1
InChIKeyIKXGALFOAGDSLU-ZNRZSNADSA-N
XLogP3.63
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
CID 54341772
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 22498114
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
2-azidoethoxymethylbenzene
CID 11116596
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
CID 101198132

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane?
The IUPAC name of (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane (CID 101080842) is (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane.
What is the SMILES notation for (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane?
The canonical SMILES for (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane is [N-]=[N+]=NCC[C@@H]1C[C@@H](OCc2ccccc2)C(Cl)O1.
What is the InChIKey of (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane?
The InChIKey is IKXGALFOAGDSLU-ZNRZSNADSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-13-12(8-11(19-13)6-7-16-17-15)18-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12-,13?/m1/s1.
What are the key properties of (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane?
(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane has a molecular weight of 281.74 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane is sourced from PubChem (CID 101080842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).