1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one

C21H32N2O2 — CID 126834621

IUPAC1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H32N2O2/c1-20(2,25)16-19(24)23-14-10-21(11-15-23)8-12-22(13-9-21)17-18-6-4-3-5-7-18/h3-7,25H,8-17H2,1-2H3
InChIKeyYSUVATNWNVQKDD-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.05
Rot. Bonds4

About 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one (PubChem CID 126834621) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one
PubChem CID126834621
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H32N2O2/c1-20(2,25)16-19(24)23-14-10-21(11-15-23)8-12-22(13-9-21)17-18-6-4-3-5-7-18/h3-7,25H,8-17H2,1-2H3
InChIKeyYSUVATNWNVQKDD-UHFFFAOYSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one (CID 126834621) is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one?
The InChIKey is YSUVATNWNVQKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20(2,25)16-19(24)23-14-10-21(11-15-23)8-12-22(13-9-21)17-18-6-4-3-5-7-18/h3-7,25H,8-17H2,1-2H3.
What are the key properties of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one?
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 126834621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).