benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate

C26H28N2O3 — CID 102362248

IUPACbenzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate
SMILESCc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@]23CC=C(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C26H28N2O3/c1-18-10-12-20(13-11-18)22-26(24(30)28(27-22)25(2,3)4)15-14-21(16-26)23(29)31-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3/t26-/m1/s1
InChIKeyPJGXPAGLMCKDMW-AREMUKBSSA-N
MW416.52 g/mol
LogP4.79
Rot. Bonds4

About benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate

benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate (PubChem CID 102362248) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate
PubChem CID102362248
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Namebenzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate
SMILESCc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@]23CC=C(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C26H28N2O3/c1-18-10-12-20(13-11-18)22-26(24(30)28(27-22)25(2,3)4)15-14-21(16-26)23(29)31-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3/t26-/m1/s1
InChIKeyPJGXPAGLMCKDMW-AREMUKBSSA-N
XLogP4.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-methyl-4,5-bis(4-methylphenyl)imidazole-2-carboxylate
CID 10272079
benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
CID 154720272
benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate
CID 2004183
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate?
The IUPAC name of benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate (CID 102362248) is benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate.
What is the SMILES notation for benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate?
The canonical SMILES for benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate is Cc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@]23CC=C(C(=O)OCc2ccccc2)C3)cc1.
What is the InChIKey of benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate?
The InChIKey is PJGXPAGLMCKDMW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-10-12-20(13-11-18)22-26(24(30)28(27-22)25(2,3)4)15-14-21(16-26)23(29)31-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3/t26-/m1/s1.
What are the key properties of benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate?
benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-3-tert-butyl-1-(4-methylphenyl)-4-oxo-2,3-diazaspiro[4.4]nona-1,7-diene-8-carboxylate is sourced from PubChem (CID 102362248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).