tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C13H24N2O5 — CID 58166152

IUPACtert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CON
InChIInChI=1S/C13H24N2O5/c1-12(2,3)20-11(16)15-6-9-10(8(15)7-17-14)19-13(4,5)18-9/h8-10H,6-7,14H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyCBYYRRZLJVIKMO-KXUCPTDWSA-N
MW288.34 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 58166152) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID58166152
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nametert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CON
InChIInChI=1S/C13H24N2O5/c1-12(2,3)20-11(16)15-6-9-10(8(15)7-17-14)19-13(4,5)18-9/h8-10H,6-7,14H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyCBYYRRZLJVIKMO-KXUCPTDWSA-N
XLogP1.02
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 58166152) is tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CON.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is CBYYRRZLJVIKMO-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-12(2,3)20-11(16)15-6-9-10(8(15)7-17-14)19-13(4,5)18-9/h8-10H,6-7,14H2,1-5H3/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58166152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).