tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C13H22N4O4 — CID 126703589

IUPACtert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H22N4O4/c1-12(2,3)21-11(18)17-6-8(15-16-14)10-9(7-17)19-13(4,5)20-10/h8-10H,6-7H2,1-5H3/t8?,9-,10+/m0/s1
InChIKeyYJBAZIYJBUVURZ-CBMCFHRWSA-N
MW298.34 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 126703589) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID126703589
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nametert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H22N4O4/c1-12(2,3)21-11(18)17-6-8(15-16-14)10-9(7-17)19-13(4,5)20-10/h8-10H,6-7H2,1-5H3/t8?,9-,10+/m0/s1
InChIKeyYJBAZIYJBUVURZ-CBMCFHRWSA-N
XLogP2.44
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 155797753
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl 3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 122590806
tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 134363687
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263295
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 126703589) is tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is YJBAZIYJBUVURZ-CBMCFHRWSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-12(2,3)21-11(18)17-6-8(15-16-14)10-9(7-17)19-13(4,5)20-10/h8-10H,6-7H2,1-5H3/t8?,9-,10+/m0/s1.
What are the key properties of tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 126703589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).