(2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid

C10H15N3O6 — CID 101234660

About (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid

(2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid (PubChem CID 101234660) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid
• PubChem CID: 101234660
• Molecular Formula: C10H15N3O6
• Molecular Weight: 273.25 g/mol
• Exact Mass: 273.10
• IUPAC Name: (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid
• SMILES: CO[C@@H]1O[C@H]([C@H](N=[N+]=[N-])C(=O)O)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C10H15N3O6/c1-10(2)18-6-5(4(8(14)15)12-13-11)17-9(16-3)7(6)19-10/h4-7,9H,1-3H3,(H,14,15)/t4-,5+,6+,7+,9+/m0/s1
• InChIKey: OSVMIKRVPYFYRG-OEQWSMLSSA-N
• XLogP: 0.64
• TPSA: 122.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.25
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid?

The IUPAC name of (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid (CID 101234660) is (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid.

What is the SMILES notation for (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid?

The canonical SMILES for (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid is CO[C@@H]1O[C@H]([C@H](N=[N+]=[N-])C(=O)O)[C@H]2OC(C)(C)O[C@@H]12.

What is the InChIKey of (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid?

The InChIKey is OSVMIKRVPYFYRG-OEQWSMLSSA-N. The full InChI is InChI=1S/C10H15N3O6/c1-10(2)18-6-5(4(8(14)15)12-13-11)17-9(16-3)7(6)19-10/h4-7,9H,1-3H3,(H,14,15)/t4-,5+,6+,7+,9+/m0/s1.

What are the key properties of (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid?

(2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid has a molecular weight of 273.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid is sourced from PubChem (CID 101234660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).