tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate

C18H23NO3 — CID 135005685

IUPACtert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C(=O)CCCC21Cc1ccccc1
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-15-14(20)10-7-11-18(15,19)12-13-8-5-4-6-9-13/h4-6,8-9,15H,7,10-12H2,1-3H3
InChIKeyLAFBHIKHKXDPBC-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate

tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 135005685) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID135005685
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C(=O)CCCC21Cc1ccccc1
InChIInChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-15-14(20)10-7-11-18(15,19)12-13-8-5-4-6-9-13/h4-6,8-9,15H,7,10-12H2,1-3H3
InChIKeyLAFBHIKHKXDPBC-UHFFFAOYSA-N
XLogP3.34
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate (CID 135005685) is tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2C(=O)CCCC21Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is LAFBHIKHKXDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-15-14(20)10-7-11-18(15,19)12-13-8-5-4-6-9-13/h4-6,8-9,15H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate?
tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 135005685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).