tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate

C31H39N3O5 — CID 133071803

IUPACtert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NC[C@H](Cc3ccccc3)NC2=O)CC1
InChIInChI=1S/C31H39N3O5/c1-30(2,3)39-29(37)34-18-16-31(17-19-34)15-9-10-20-38-26-14-8-7-13-25(26)27(35)32-22-24(33-28(31)36)21-23-11-5-4-6-12-23/h4-14,24H,15-22H2,1-3H3,(H,32,35)(H,33,36)/b10-9+/t24-/m0/s1
InChIKeyILKMAOTXUUXQOQ-GTCGAKFVSA-N
MW533.67 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate

tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate (PubChem CID 133071803) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate
PubChem CID133071803
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Nametert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NC[C@H](Cc3ccccc3)NC2=O)CC1
InChIInChI=1S/C31H39N3O5/c1-30(2,3)39-29(37)34-18-16-31(17-19-34)15-9-10-20-38-26-14-8-7-13-25(26)27(35)32-22-24(33-28(31)36)21-23-11-5-4-6-12-23/h4-14,24H,15-22H2,1-3H3,(H,32,35)(H,33,36)/b10-9+/t24-/m0/s1
InChIKeyILKMAOTXUUXQOQ-GTCGAKFVSA-N
XLogP4.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
CID 175661124
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid
CID 167826181
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
N-(2-cyclopentylpyrazol-3-yl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide
CID 110063649
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate (CID 133071803) is tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NC[C@H](Cc3ccccc3)NC2=O)CC1.
What is the InChIKey of tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is ILKMAOTXUUXQOQ-GTCGAKFVSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-30(2,3)39-29(37)34-18-16-31(17-19-34)15-9-10-20-38-26-14-8-7-13-25(26)27(35)32-22-24(33-28(31)36)21-23-11-5-4-6-12-23/h4-14,24H,15-22H2,1-3H3,(H,32,35)(H,33,36)/b10-9+/t24-/m0/s1.
What are the key properties of tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate?
tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 133071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).