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

C54H73ClN4O7 — CID 157434992

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cl.O=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H36N2O3.C14H26N2O2.C13H10O2.ClH/c1-26(2,3)32-25(30)29-18-14-27(15-19-29)12-16-28(17-13-27)21-22-8-7-11-24(20-22)31-23-9-5-4-6-10-23;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;/h4-11,20H,12-19,21H2,1-3H3;15H,4-11H2,1-3H3;1-10H;1H
InChIKeyGTKXYYFKUYWWKP-UHFFFAOYSA-N
MW925.65 g/mol
LogP12.19
Rot. Bonds7

About 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

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 (PubChem CID 157434992) has the molecular formula C54H73ClN4O7 and a molecular weight of 925.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157434992
Molecular FormulaC54H73ClN4O7
Molecular Weight925.65 g/mol
Exact Mass924.52
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cl.O=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H36N2O3.C14H26N2O2.C13H10O2.ClH/c1-26(2,3)32-25(30)29-18-14-27(15-19-29)12-16-28(17-13-27)21-22-8-7-11-24(20-22)31-23-9-5-4-6-10-23;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;/h4-11,20H,12-19,21H2,1-3H3;15H,4-11H2,1-3H3;1-10H;1H
InChIKeyGTKXYYFKUYWWKP-UHFFFAOYSA-N
XLogP12.19
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.65
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
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 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
CID 160573950
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
3-phenoxybenzaldehyde;(3-phenoxyphenyl)methanol
CID 138731649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cl.O=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is GTKXYYFKUYWWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3.C14H26N2O2.C13H10O2.ClH/c1-26(2,3)32-25(30)29-18-14-27(15-19-29)12-16-28(17-13-27)21-22-8-7-11-24(20-22)31-23-9-5-4-6-10-23;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;/h4-11,20H,12-19,21H2,1-3H3;15H,4-11H2,1-3H3;1-10H;1H.
What are the key properties of 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?
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 has a molecular weight of 925.65 g/mol, XLogP of 12.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157434992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).