tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate

C24H27NO3 — CID 134941601

IUPACtert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H27NO3/c1-22(2,3)28-21(27)24(19-12-8-5-9-13-19)17-23(14-15-23)25(20(24)26)16-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
InChIKeyVVCRFNCGFAQZQR-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate

tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 134941601) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
PubChem CID134941601
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H27NO3/c1-22(2,3)28-21(27)24(19-12-8-5-9-13-19)17-23(14-15-23)25(20(24)26)16-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
InChIKeyVVCRFNCGFAQZQR-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.23
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 tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate (CID 134941601) is tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate is CC(C)(C)OC(=O)C1(c2ccccc2)CC2(CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is VVCRFNCGFAQZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-22(2,3)28-21(27)24(19-12-8-5-9-13-19)17-23(14-15-23)25(20(24)26)16-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate?
tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-5-oxo-6-phenyl-4-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 134941601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).