3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate

C21H29NO7 — CID 71270165

IUPAC3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CN(C(=O)OC(C)(C)C)CC(=O)C(C)=C2C1
InChIInChI=1S/C21H29NO7/c1-12-10-22(19(26)29-20(3,4)5)11-16(23)13(2)15-9-21(8-14(12)15,17(24)27-6)18(25)28-7/h8-11H2,1-7H3
InChIKeyBAZNZWWRYWTFFR-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.57
Rot. Bonds2

About 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate

3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate (PubChem CID 71270165) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
PubChem CID71270165
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CN(C(=O)OC(C)(C)C)CC(=O)C(C)=C2C1
InChIInChI=1S/C21H29NO7/c1-12-10-22(19(26)29-20(3,4)5)11-16(23)13(2)15-9-21(8-14(12)15,17(24)27-6)18(25)28-7/h8-11H2,1-7H3
InChIKeyBAZNZWWRYWTFFR-UHFFFAOYSA-N
XLogP2.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
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CID 86276531
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CID 156861996
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
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tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate (CID 71270165) is 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)CN(C(=O)OC(C)(C)C)CC(=O)C(C)=C2C1.
What is the InChIKey of 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The InChIKey is BAZNZWWRYWTFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-12-10-22(19(26)29-20(3,4)5)11-16(23)13(2)15-9-21(8-14(12)15,17(24)27-6)18(25)28-7/h8-11H2,1-7H3.
What are the key properties of 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate is sourced from PubChem (CID 71270165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).