ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

C27H25NO3 — CID 135069210

IUPACethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)N(Cc3ccccc3)CC1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-2-31-25(30)27-23(19-28(24(27)29)18-20-12-6-3-7-13-20)26(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,2,18-19H2,1H3
InChIKeySMARXHRQTOHPLL-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 135069210) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID135069210
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Nameethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)N(Cc3ccccc3)CC1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-2-31-25(30)27-23(19-28(24(27)29)18-20-12-6-3-7-13-20)26(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,2,18-19H2,1H3
InChIKeySMARXHRQTOHPLL-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 135069210) is ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12C(=O)N(Cc3ccccc3)CC1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is SMARXHRQTOHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-2-31-25(30)27-23(19-28(24(27)29)18-20-12-6-3-7-13-20)26(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,2,18-19H2,1H3.
What are the key properties of ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 135069210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).