tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

C29H47N3O3 — CID 166066252

IUPACtert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCOc1ccc(CN2CCN(CCC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)CC2)cc1
InChIInChI=1S/C29H47N3O3/c1-28(2,3)35-27(33)32-17-14-29(15-18-32)12-9-24(10-13-29)11-16-30-19-21-31(22-20-30)23-25-5-7-26(34-4)8-6-25/h5-8,24H,9-23H2,1-4H3
InChIKeyFDDLOIUNBBPIFS-UHFFFAOYSA-N
MW485.71 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 166066252) has the molecular formula C29H47N3O3 and a molecular weight of 485.71 g/mol. Its IUPAC name is tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID166066252
Molecular FormulaC29H47N3O3
Molecular Weight485.71 g/mol
Exact Mass485.36
IUPAC Nametert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCOc1ccc(CN2CCN(CCC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)CC2)cc1
InChIInChI=1S/C29H47N3O3/c1-28(2,3)35-27(33)32-17-14-29(15-18-32)12-9-24(10-13-29)11-16-30-19-21-31(22-20-30)23-25-5-7-26(34-4)8-6-25/h5-8,24H,9-23H2,1-4H3
InChIKeyFDDLOIUNBBPIFS-UHFFFAOYSA-N
XLogP5.41
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
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 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 166066252) is tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is COc1ccc(CN2CCN(CCC3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)CC2)cc1.
What is the InChIKey of tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is FDDLOIUNBBPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O3/c1-28(2,3)35-27(33)32-17-14-29(15-18-32)12-9-24(10-13-29)11-16-30-19-21-31(22-20-30)23-25-5-7-26(34-4)8-6-25/h5-8,24H,9-23H2,1-4H3.
What are the key properties of tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 485.71 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 166066252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).