(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C9H15N3O2 — CID 121279537

IUPAC(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESC[C@H]1C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15N3O2/c1-5-4-6(11-12-10)8-7(5)13-9(2,3)14-8/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1
InChIKeyBEOTZXXYHHJBDO-OSMVPFSASA-N
MW197.24 g/mol
LogP2.23
Rot. Bonds1

About (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 121279537) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID121279537
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESC[C@H]1C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15N3O2/c1-5-4-6(11-12-10)8-7(5)13-9(2,3)14-8/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1
InChIKeyBEOTZXXYHHJBDO-OSMVPFSASA-N
XLogP2.23
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 121279537) is (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is C[C@H]1C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is BEOTZXXYHHJBDO-OSMVPFSASA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-4-6(11-12-10)8-7(5)13-9(2,3)14-8/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 197.24 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 121279537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).