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

C29H39N3O4 — CID 175661124

IUPACtert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCCOc3ccccc3C(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C29H39N3O4/c1-28(2,3)36-27(34)31-18-14-29(15-19-31)13-16-30-17-20-35-25-12-8-7-11-24(25)26(33)32(22-29)21-23-9-5-4-6-10-23/h4-12,30H,13-22H2,1-3H3
InChIKeyHRUBPSCMZDFOLI-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.72
Rot. Bonds2

About 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

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 (PubChem CID 175661124) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
PubChem CID175661124
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nametert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCCOc3ccccc3C(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C29H39N3O4/c1-28(2,3)36-27(34)31-18-14-29(15-19-31)13-16-30-17-20-35-25-12-8-7-11-24(25)26(33)32(22-29)21-23-9-5-4-6-10-23/h4-12,30H,13-22H2,1-3H3
InChIKeyHRUBPSCMZDFOLI-UHFFFAOYSA-N
XLogP4.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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 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
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 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
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 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 122235278
tert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
CID 175661625
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCNCCOc3ccccc3C(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is HRUBPSCMZDFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-28(2,3)36-27(34)31-18-14-29(15-19-31)13-16-30-17-20-35-25-12-8-7-11-24(25)26(33)32(22-29)21-23-9-5-4-6-10-23/h4-12,30H,13-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 493.65 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175661124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).