1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid

C11H17NO3 — CID 86727867

IUPAC1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid
SMILESCC1(C)CC(=O)N2CC(C(=O)O)CCC21
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(13)12-6-7(10(14)15)3-4-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyGBIVFWSTNQXSKG-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.11
Rot. Bonds1

About 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid

1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid (PubChem CID 86727867) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid
PubChem CID86727867
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid
SMILESCC1(C)CC(=O)N2CC(C(=O)O)CCC21
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(13)12-6-7(10(14)15)3-4-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyGBIVFWSTNQXSKG-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid (CID 86727867) is 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid is CC1(C)CC(=O)N2CC(C(=O)O)CCC21.
What is the InChIKey of 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid?
The InChIKey is GBIVFWSTNQXSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2)5-9(13)12-6-7(10(14)15)3-4-8(11)12/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid?
1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid is sourced from PubChem (CID 86727867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).