tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

C21H33NO6 — CID 139050060

IUPACtritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC(C)(C)C)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C21H33NO6/c1-19(2,3)26-16(23)12-10-11-13(17(24)27-20(4,5)6)15(11)22(14(10)12)18(25)28-21(7,8)9/h10-15H,1-9H3/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyDAURBTOQOPAGGK-LZXPERKUSA-N
MW395.50 g/mol
LogP3.15
Rot. Bonds2

About tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (PubChem CID 139050060) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
PubChem CID139050060
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Nametritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC(C)(C)C)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C21H33NO6/c1-19(2,3)26-16(23)12-10-11-13(17(24)27-20(4,5)6)15(11)22(14(10)12)18(25)28-21(7,8)9/h10-15H,1-9H3/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyDAURBTOQOPAGGK-LZXPERKUSA-N
XLogP3.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azatricyclo[3.1.0.02,6]hexane-4-carboxylic acid
CID 123978126
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 129354282
2-O-tert-butyl 6-O-methyl (1R,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 34179246
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The IUPAC name of tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (CID 139050060) is tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is CC(C)(C)OC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC(C)(C)C)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The InChIKey is DAURBTOQOPAGGK-LZXPERKUSA-N. The full InChI is InChI=1S/C21H33NO6/c1-19(2,3)26-16(23)12-10-11-13(17(24)27-20(4,5)6)15(11)22(14(10)12)18(25)28-21(7,8)9/h10-15H,1-9H3/t10-,11-,12-,13-,14-,15-/m0/s1.
What are the key properties of tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is sourced from PubChem (CID 139050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).