8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate

C25H32N2O7 — CID 16725146

IUPAC8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate
SMILESC=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O7/c1-7-32-21(29)25(22(30)33-8-2)19-16(3)14-18(27(19)23(31)34-24(4,5)6)20(28)26(25)15-17-12-10-9-11-13-17/h9-13,18-19H,3,7-8,14-15H2,1-2,4-6H3
InChIKeyBQYWXIXYGJWIGM-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.83
Rot. Bonds6

About 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate

8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate (PubChem CID 16725146) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate
PubChem CID16725146
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate
SMILESC=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O7/c1-7-32-21(29)25(22(30)33-8-2)19-16(3)14-18(27(19)23(31)34-24(4,5)6)20(28)26(25)15-17-12-10-9-11-13-17/h9-13,18-19H,3,7-8,14-15H2,1-2,4-6H3
InChIKeyBQYWXIXYGJWIGM-UHFFFAOYSA-N
XLogP2.83
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate (CID 16725146) is 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate is C=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate?
The InChIKey is BQYWXIXYGJWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-7-32-21(29)25(22(30)33-8-2)19-16(3)14-18(27(19)23(31)34-24(4,5)6)20(28)26(25)15-17-12-10-9-11-13-17/h9-13,18-19H,3,7-8,14-15H2,1-2,4-6H3.
What are the key properties of 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate?
8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate is sourced from PubChem (CID 16725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).