tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C28H38N2O3 — CID 149148735

IUPACtert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1ccccc1C1CN(C(=O)OC(C)(C)C)CCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C28H38N2O3/c1-27(2,3)33-26(31)30-19-16-28(24(21-30)23-12-8-9-13-25(23)32-4)14-17-29(18-15-28)20-22-10-6-5-7-11-22/h5-13,24H,14-21H2,1-4H3
InChIKeyRLJLFAUPLKWKNZ-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 149148735) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID149148735
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Nametert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1ccccc1C1CN(C(=O)OC(C)(C)C)CCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C28H38N2O3/c1-27(2,3)33-26(31)30-19-16-28(24(21-30)23-12-8-9-13-25(23)32-4)14-17-29(18-15-28)20-22-10-6-5-7-11-22/h5-13,24H,14-21H2,1-4H3
InChIKeyRLJLFAUPLKWKNZ-UHFFFAOYSA-N
XLogP5.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
CID 153204590
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
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-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl (3aS,7aS)-2-benzyl-7a-(trifluoromethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 162412399
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 149148735) is tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COc1ccccc1C1CN(C(=O)OC(C)(C)C)CCC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is RLJLFAUPLKWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-27(2,3)33-26(31)30-19-16-28(24(21-30)23-12-8-9-13-25(23)32-4)14-17-29(18-15-28)20-22-10-6-5-7-11-22/h5-13,24H,14-21H2,1-4H3.
What are the key properties of tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 149148735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).