(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

C9H14FN3O4 — CID 54544119

IUPAC(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])[C@H](F)[C@H]2O1
InChIInChI=1S/C9H14FN3O4/c1-9(2)16-7-5(10)6(15-8(7)17-9)4(14)3-12-13-11/h4-8,14H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyZFIMHOGAOMPSON-OZRXBMAMSA-N
MW247.23 g/mol
LogP0.87
Rot. Bonds3

About (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (PubChem CID 54544119) has the molecular formula C9H14FN3O4 and a molecular weight of 247.23 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
PubChem CID54544119
Molecular FormulaC9H14FN3O4
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])[C@H](F)[C@H]2O1
InChIInChI=1S/C9H14FN3O4/c1-9(2)16-7-5(10)6(15-8(7)17-9)4(14)3-12-13-11/h4-8,14H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyZFIMHOGAOMPSON-OZRXBMAMSA-N
XLogP0.87
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.87
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 (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (CID 54544119) is (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is CC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])[C@H](F)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The InChIKey is ZFIMHOGAOMPSON-OZRXBMAMSA-N. The full InChI is InChI=1S/C9H14FN3O4/c1-9(2)16-7-5(10)6(15-8(7)17-9)4(14)3-12-13-11/h4-8,14H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol has a molecular weight of 247.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is sourced from PubChem (CID 54544119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).