2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

C12H13NO4 — CID 155038523

IUPAC2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESCC(=O)C(=O)c1c(C)c(C(=O)O)c2n1CCC2
InChIInChI=1S/C12H13NO4/c1-6-9(12(16)17)8-4-3-5-13(8)10(6)11(15)7(2)14/h3-5H2,1-2H3,(H,16,17)
InChIKeyGEEJPVQSEYDSGP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.21
Rot. Bonds3

About 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (PubChem CID 155038523) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
PubChem CID155038523
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESCC(=O)C(=O)c1c(C)c(C(=O)O)c2n1CCC2
InChIInChI=1S/C12H13NO4/c1-6-9(12(16)17)8-4-3-5-13(8)10(6)11(15)7(2)14/h3-5H2,1-2H3,(H,16,17)
InChIKeyGEEJPVQSEYDSGP-UHFFFAOYSA-N
XLogP1.21
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (CID 155038523) is 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is CC(=O)C(=O)c1c(C)c(C(=O)O)c2n1CCC2.
What is the InChIKey of 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The InChIKey is GEEJPVQSEYDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-6-9(12(16)17)8-4-3-5-13(8)10(6)11(15)7(2)14/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxopropanoyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 155038523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).