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

C51H82N6O4 — CID 159956828

IUPAC3-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.c1ccc(CN2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2.C16H24N2.C14H26N2O2/c1-20(2,3)25-19(24)23-15-11-21(12-16-23)9-13-22(14-10-21)17-18-7-5-4-6-8-18;1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-8H,9-17H2,1-3H3;1-5,17H,6-14H2;15H,4-11H2,1-3H3
InChIKeyOCUZSYMHOMBSOR-UHFFFAOYSA-N
MW843.26 g/mol
LogP9.34
Rot. Bonds4

About 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

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 (PubChem CID 159956828) has the molecular formula C51H82N6O4 and a molecular weight of 843.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159956828
Molecular FormulaC51H82N6O4
Molecular Weight843.26 g/mol
Exact Mass842.64
IUPAC Name3-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.c1ccc(CN2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2.C16H24N2.C14H26N2O2/c1-20(2,3)25-19(24)23-15-11-21(12-16-23)9-13-22(14-10-21)17-18-7-5-4-6-8-18;1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-8H,9-17H2,1-3H3;1-5,17H,6-14H2;15H,4-11H2,1-3H3
InChIKeyOCUZSYMHOMBSOR-UHFFFAOYSA-N
XLogP9.34
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.26
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-(2-methoxyphenoxy)benzaldehyde
CID 159713766
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
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
benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 163993039
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.c1ccc(CN2CCC3(CCNCC3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is OCUZSYMHOMBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.C16H24N2.C14H26N2O2/c1-20(2,3)25-19(24)23-15-11-21(12-16-23)9-13-22(14-10-21)17-18-7-5-4-6-8-18;1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-8H,9-17H2,1-3H3;1-5,17H,6-14H2;15H,4-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 843.26 g/mol, XLogP of 9.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159956828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).