4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol

C13H25N3O2 — CID 59848387

IUPAC4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol
SMILESCC(C)(C)CC1OC(C(C)(C)C)C(O)C1N=[N+]=[N-]
InChIInChI=1S/C13H25N3O2/c1-12(2,3)7-8-9(15-16-14)10(17)11(18-8)13(4,5)6/h8-11,17H,7H2,1-6H3
InChIKeyYYQJHYJNHZUWNP-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.28
Rot. Bonds2

About 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol

4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol (PubChem CID 59848387) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol.

Molecular Properties

Compound Name4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol
PubChem CID59848387
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol
SMILESCC(C)(C)CC1OC(C(C)(C)C)C(O)C1N=[N+]=[N-]
InChIInChI=1S/C13H25N3O2/c1-12(2,3)7-8-9(15-16-14)10(17)11(18-8)13(4,5)6/h8-11,17H,7H2,1-6H3
InChIKeyYYQJHYJNHZUWNP-UHFFFAOYSA-N
XLogP3.28
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S,3S,4S)-4-azido-2-tetradecyloxolan-3-ol
CID 16039339
(2S,3R,4R,5S,6S)-5-azido-2-tert-butyl-6-(fluoromethyl)oxane-3,4-diol
CID 59065173
(2S,3R,4S)-4-azido-2-tetradecyloxolan-3-ol
CID 138969701
5-Azido-2-tert-butyl-6-(fluoromethyl)oxane-3,4-diol
CID 20758645
(3R,4R,5R)-4-azido-5-[(2S)-butan-2-yl]oxolan-3-ol
CID 58247466
(2S,3R,4S,5S,6S)-5-azido-2-tert-butyl-6-(hydroxymethyl)oxane-3,4-diol
CID 59065134
actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 59078191
(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 59078192
(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol
CID 59078197
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol
CID 59078205
actinium;(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078224

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol?
The IUPAC name of 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol (CID 59848387) is 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol.
What is the SMILES notation for 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol?
The canonical SMILES for 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol is CC(C)(C)CC1OC(C(C)(C)C)C(O)C1N=[N+]=[N-].
What is the InChIKey of 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol?
The InChIKey is YYQJHYJNHZUWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-12(2,3)7-8-9(15-16-14)10(17)11(18-8)13(4,5)6/h8-11,17H,7H2,1-6H3.
What are the key properties of 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol?
4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol has a molecular weight of 255.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-tert-butyl-5-(2,2-dimethylpropyl)oxolan-3-ol is sourced from PubChem (CID 59848387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).