1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid

C11H20N2O3 — CID 155171523

IUPAC1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid
SMILESCC1CC(C)(C)C(C(=O)O)CNC(=O)N1C
InChIInChI=1S/C11H20N2O3/c1-7-5-11(2,3)8(9(14)15)6-12-10(16)13(7)4/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyOHOAUSPVJVOCMO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.15
Rot. Bonds1

About 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid

1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid (PubChem CID 155171523) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid.

Molecular Properties

Compound Name1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid
PubChem CID155171523
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid
SMILESCC1CC(C)(C)C(C(=O)O)CNC(=O)N1C
InChIInChI=1S/C11H20N2O3/c1-7-5-11(2,3)8(9(14)15)6-12-10(16)13(7)4/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyOHOAUSPVJVOCMO-UHFFFAOYSA-N
XLogP1.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid?
The IUPAC name of 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid (CID 155171523) is 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid.
What is the SMILES notation for 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid?
The canonical SMILES for 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid is CC1CC(C)(C)C(C(=O)O)CNC(=O)N1C.
What is the InChIKey of 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid?
The InChIKey is OHOAUSPVJVOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7-5-11(2,3)8(9(14)15)6-12-10(16)13(7)4/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid?
1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6,8-tetramethyl-2-oxo-1,3-diazocane-5-carboxylic acid is sourced from PubChem (CID 155171523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).