(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C11H20N4O3 — CID 122371884

IUPAC(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)CN(CCCN=[N+]=[N-])C[C@H]2O1
InChIInChI=1S/C11H20N4O3/c1-11(2)17-9-7-15(5-3-4-13-14-12)6-8(16)10(9)18-11/h8-10,16H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyFCEFAKLDGXCHOW-BBBLOLIVSA-N
MW256.31 g/mol
LogP0.88
Rot. Bonds4

About (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 122371884) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID122371884
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)CN(CCCN=[N+]=[N-])C[C@H]2O1
InChIInChI=1S/C11H20N4O3/c1-11(2)17-9-7-15(5-3-4-13-14-12)6-8(16)10(9)18-11/h8-10,16H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyFCEFAKLDGXCHOW-BBBLOLIVSA-N
XLogP0.88
TPSA90.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 122371884) is (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@H]2[C@H](O)CN(CCCN=[N+]=[N-])C[C@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is FCEFAKLDGXCHOW-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-11(2)17-9-7-15(5-3-4-13-14-12)6-8(16)10(9)18-11/h8-10,16H,3-7H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 256.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 122371884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).