[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate

C16H19N3O5 — CID 46196055

IUPAC[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@](C)(OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19N3O5/c1-15(2)22-12-14(24-15)21-11(9-18-19-17)16(12,3)23-13(20)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14-,16+/m1/s1
InChIKeyQKQTYTZMGIRHJR-FIRUKDTASA-N
MW333.34 g/mol
LogP2.79
Rot. Bonds4

About [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate

[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 46196055) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID46196055
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@](C)(OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19N3O5/c1-15(2)22-12-14(24-15)21-11(9-18-19-17)16(12,3)23-13(20)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14-,16+/m1/s1
InChIKeyQKQTYTZMGIRHJR-FIRUKDTASA-N
XLogP2.79
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate (CID 46196055) is [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate is CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@](C)(OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is QKQTYTZMGIRHJR-FIRUKDTASA-N. The full InChI is InChI=1S/C16H19N3O5/c1-15(2)22-12-14(24-15)21-11(9-18-19-17)16(12,3)23-13(20)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14-,16+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 333.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 46196055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).