tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate

C23H36N4O3 — CID 175662274

IUPACtert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCNCCCc3cccc(n3)C(=O)NC2)CC1
InChIInChI=1S/C23H36N4O3/c1-22(2,3)30-21(29)27-15-11-23(12-16-27)10-6-14-24-13-5-8-18-7-4-9-19(26-18)20(28)25-17-23/h4,7,9,24H,5-6,8,10-17H2,1-3H3,(H,25,28)
InChIKeyAPLUGWUUCLWBHC-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.14
Rot. Bonds

About tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate (PubChem CID 175662274) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
PubChem CID175662274
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCNCCCc3cccc(n3)C(=O)NC2)CC1
InChIInChI=1S/C23H36N4O3/c1-22(2,3)30-21(29)27-15-11-23(12-16-27)10-6-14-24-13-5-8-18-7-4-9-19(26-18)20(28)25-17-23/h4,7,9,24H,5-6,8,10-17H2,1-3H3,(H,25,28)
InChIKeyAPLUGWUUCLWBHC-UHFFFAOYSA-N
XLogP3.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
CID 175662069
tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 66700987
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
tert-butyl 14-oxospiro[2,5-dioxa-8,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-11,3'-piperidine]-1'-carboxylate
CID 175662624
tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 172834135
tert-butyl 19-methyl-20-oxospiro[8-oxa-13,19,23-triazatricyclo[19.3.1.02,7]pentacosa-1(25),2,4,6,21,23-hexaene-17,4'-piperidine]-1'-carboxylate
CID 175660159
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 2,4-dioxo-3-quinolin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139306207
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate (CID 175662274) is tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCNCCCc3cccc(n3)C(=O)NC2)CC1.
What is the InChIKey of tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate?
The InChIKey is APLUGWUUCLWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-22(2,3)30-21(29)27-15-11-23(12-16-27)10-6-14-24-13-5-8-18-7-4-9-19(26-18)20(28)25-17-23/h4,7,9,24H,5-6,8,10-17H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 175662274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).