tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate

C20H31N3O2 — CID 10641269

IUPACtert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
SMILESCN1CN(C(=O)OC(C)(C)C)CC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H31N3O2/c1-19(2,3)25-18(24)23-15-20(21(4)16-23)10-12-22(13-11-20)14-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3
InChIKeyNJUTURAMSPRAOG-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate

tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate (PubChem CID 10641269) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
PubChem CID10641269
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
SMILESCN1CN(C(=O)OC(C)(C)C)CC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H31N3O2/c1-19(2,3)25-18(24)23-15-20(21(4)16-23)10-12-22(13-11-20)14-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3
InChIKeyNJUTURAMSPRAOG-UHFFFAOYSA-N
XLogP3.16
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 138109545
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
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-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
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 tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate (CID 10641269) is tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate is CN1CN(C(=O)OC(C)(C)C)CC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate?
The InChIKey is NJUTURAMSPRAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-19(2,3)25-18(24)23-15-20(21(4)16-23)10-12-22(13-11-20)14-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3.
What are the key properties of tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate?
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 10641269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).