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

C56H76N4O9 — CID 159713766

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COc1ccccc1Oc1cccc(C=O)c1.COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C28H38N2O4.C14H26N2O2.C14H12O3/c1-27(2,3)34-26(31)30-18-14-28(15-19-30)12-16-29(17-13-28)21-22-8-7-9-23(20-22)33-25-11-6-5-10-24(25)32-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-16-13-7-2-3-8-14(13)17-12-6-4-5-11(9-12)10-15/h5-11,20H,12-19,21H2,1-4H3;15H,4-11H2,1-3H3;2-10H,1H3
InChIKeyMZEAVPADUGVRHE-UHFFFAOYSA-N
MW949.24 g/mol
LogP11.79
Rot. Bonds9

About 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

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 (PubChem CID 159713766) has the molecular formula C56H76N4O9 and a molecular weight of 949.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159713766
Molecular FormulaC56H76N4O9
Molecular Weight949.24 g/mol
Exact Mass948.56
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COc1ccccc1Oc1cccc(C=O)c1.COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C28H38N2O4.C14H26N2O2.C14H12O3/c1-27(2,3)34-26(31)30-18-14-28(15-19-30)12-16-29(17-13-28)21-22-8-7-9-23(20-22)33-25-11-6-5-10-24(25)32-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-16-13-7-2-3-8-14(13)17-12-6-4-5-11(9-12)10-15/h5-11,20H,12-19,21H2,1-4H3;15H,4-11H2,1-3H3;2-10H,1H3
InChIKeyMZEAVPADUGVRHE-UHFFFAOYSA-N
XLogP11.79
TPSA128.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.24
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-(2-methoxyphenoxy)benzaldehyde 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
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
[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 87631692
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
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 149148735
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 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7127794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COc1ccccc1Oc1cccc(C=O)c1.COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of 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?
The InChIKey is MZEAVPADUGVRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4.C14H26N2O2.C14H12O3/c1-27(2,3)34-26(31)30-18-14-28(15-19-30)12-16-29(17-13-28)21-22-8-7-9-23(20-22)33-25-11-6-5-10-24(25)32-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-16-13-7-2-3-8-14(13)17-12-6-4-5-11(9-12)10-15/h5-11,20H,12-19,21H2,1-4H3;15H,4-11H2,1-3H3;2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 949.24 g/mol, XLogP of 11.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-(2-methoxyphenoxy)benzaldehyde is sourced from PubChem (CID 159713766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).