methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C18H26N2O2 — CID 3234130

IUPACmethyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H26N2O2/c1-22-17(21)20-13-9-18(10-14-20)7-11-19(12-8-18)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
InChIKeySJYHFLNJUSNPCI-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.13
Rot. Bonds2

About methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3234130) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3234130
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Namemethyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H26N2O2/c1-22-17(21)20-13-9-18(10-14-20)7-11-19(12-8-18)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
InChIKeySJYHFLNJUSNPCI-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3234130) is methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is SJYHFLNJUSNPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-22-17(21)20-13-9-18(10-14-20)7-11-19(12-8-18)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3.
What are the key properties of methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3234130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).