5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

C17H25NO6 — CID 135069872

IUPAC5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCCOC(=O)C1[C@H]2[C@@H]3[C@@H](C(=O)OCC)[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C17H25NO6/c1-6-22-14(19)10-8-9-11(15(20)23-7-2)13(9)18(12(8)10)16(21)24-17(3,4)5/h8-13H,6-7H2,1-5H3/t8-,9-,10-,11?,12-,13-/m1/s1
InChIKeyOMRHUAYYZLMSLK-KZYBLIROSA-N
MW339.39 g/mol
LogP1.59
Rot. Bonds4

About 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (PubChem CID 135069872) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
PubChem CID135069872
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCCOC(=O)C1[C@H]2[C@@H]3[C@@H](C(=O)OCC)[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C17H25NO6/c1-6-22-14(19)10-8-9-11(15(20)23-7-2)13(9)18(12(8)10)16(21)24-17(3,4)5/h8-13H,6-7H2,1-5H3/t8-,9-,10-,11?,12-,13-/m1/s1
InChIKeyOMRHUAYYZLMSLK-KZYBLIROSA-N
XLogP1.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate with MolForge

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Related Compounds

tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 150421264
8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
CID 166523941
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3R,4R,6R,7R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 10781320
5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 15450601
5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 71814225

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (CID 135069872) is 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is CCOC(=O)C1[C@H]2[C@@H]3[C@@H](C(=O)OCC)[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The InChIKey is OMRHUAYYZLMSLK-KZYBLIROSA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-22-14(19)10-8-9-11(15(20)23-7-2)13(9)18(12(8)10)16(21)24-17(3,4)5/h8-13H,6-7H2,1-5H3/t8-,9-,10-,11?,12-,13-/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate has a molecular weight of 339.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is sourced from PubChem (CID 135069872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).