3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

C15H20N2O4 — CID 146450241

IUPAC3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCCC2
InChIInChI=1S/C15H20N2O4/c1-15(2,3)16-13(19)12(18)11-8-9(14(20)21)10-6-4-5-7-17(10)11/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyMMVPFJPLKURTKE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.62
Rot. Bonds3

About 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (PubChem CID 146450241) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
PubChem CID146450241
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCCC2
InChIInChI=1S/C15H20N2O4/c1-15(2,3)16-13(19)12(18)11-8-9(14(20)21)10-6-4-5-7-17(10)11/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyMMVPFJPLKURTKE-UHFFFAOYSA-N
XLogP1.62
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (CID 146450241) is 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is CC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCCC2.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
The InChIKey is MMVPFJPLKURTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)16-13(19)12(18)11-8-9(14(20)21)10-6-4-5-7-17(10)11/h8H,4-7H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?
3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 146450241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).