(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane

C20H31NO — CID 22689173

IUPAC(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)COC[C@H](Cc1ccccc1)N2
InChIInChI=1S/C20H31NO/c1-19(2,3)17-9-11-20(12-10-17)15-22-14-18(21-20)13-16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3/t17?,18-,20?/m0/s1
InChIKeyXZNJGHNVBAGBCS-FDYSRKEFSA-N
MW301.47 g/mol
LogP4.19
Rot. Bonds2

About (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane

(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane (PubChem CID 22689173) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane
PubChem CID22689173
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)COC[C@H](Cc1ccccc1)N2
InChIInChI=1S/C20H31NO/c1-19(2,3)17-9-11-20(12-10-17)15-22-14-18(21-20)13-16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3/t17?,18-,20?/m0/s1
InChIKeyXZNJGHNVBAGBCS-FDYSRKEFSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane (CID 22689173) is (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane is CC(C)(C)C1CCC2(CC1)COC[C@H](Cc1ccccc1)N2.
What is the InChIKey of (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane?
The InChIKey is XZNJGHNVBAGBCS-FDYSRKEFSA-N. The full InChI is InChI=1S/C20H31NO/c1-19(2,3)17-9-11-20(12-10-17)15-22-14-18(21-20)13-16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3/t17?,18-,20?/m0/s1.
What are the key properties of (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane?
(2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane has a molecular weight of 301.47 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-9-tert-butyl-4-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 22689173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).