(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C9H17N3O5 — CID 118652031

IUPAC(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)OC([C@H](O)CN=[N+]=[N-])C(CO)(CO)O1
InChIInChI=1S/C9H17N3O5/c1-8(2)16-7(6(15)3-11-12-10)9(4-13,5-14)17-8/h6-7,13-15H,3-5H2,1-2H3/t6-,7?/m1/s1
InChIKeyMTGNJIMTGSESMO-ULUSZKPHSA-N
MW247.25 g/mol
LogP-0.47
Rot. Bonds5

About (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 118652031) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID118652031
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)OC([C@H](O)CN=[N+]=[N-])C(CO)(CO)O1
InChIInChI=1S/C9H17N3O5/c1-8(2)16-7(6(15)3-11-12-10)9(4-13,5-14)17-8/h6-7,13-15H,3-5H2,1-2H3/t6-,7?/m1/s1
InChIKeyMTGNJIMTGSESMO-ULUSZKPHSA-N
XLogP-0.47
TPSA127.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 118652031) is (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)OC([C@H](O)CN=[N+]=[N-])C(CO)(CO)O1.
What is the InChIKey of (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is MTGNJIMTGSESMO-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-8(2)16-7(6(15)3-11-12-10)9(4-13,5-14)17-8/h6-7,13-15H,3-5H2,1-2H3/t6-,7?/m1/s1.
What are the key properties of (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 247.25 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 118652031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).