tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate

C25H32N2O2 — CID 127263369

IUPACtert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(N(Cc3ccccc3)Cc3ccccc3)C2C1
InChIInChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-17-21-14-23(22(21)18-27)26(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3
InChIKeyZURLNOYOJQYMFZ-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 127263369) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID127263369
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(N(Cc3ccccc3)Cc3ccccc3)C2C1
InChIInChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-17-21-14-23(22(21)18-27)26(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3
InChIKeyZURLNOYOJQYMFZ-UHFFFAOYSA-N
XLogP4.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 127263369) is tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(N(Cc3ccccc3)Cc3ccccc3)C2C1.
What is the InChIKey of tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is ZURLNOYOJQYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-25(2,3)29-24(28)27-17-21-14-23(22(21)18-27)26(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3.
What are the key properties of tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 127263369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).