2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid

C12H19NO4 — CID 66391913

IUPAC2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,11(15)16)5-10(14)13-6-8-3-4-9(7-13)17-8/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyOOVMOLOFQXVCEK-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds3

About 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid

2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid (PubChem CID 66391913) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid
PubChem CID66391913
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,11(15)16)5-10(14)13-6-8-3-4-9(7-13)17-8/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyOOVMOLOFQXVCEK-UHFFFAOYSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid (CID 66391913) is 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid is CC(C)(CC(=O)N1CC2CCC(C1)O2)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid?
The InChIKey is OOVMOLOFQXVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,11(15)16)5-10(14)13-6-8-3-4-9(7-13)17-8/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid?
2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66391913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).