(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid

C10H9NO4 — CID 175429990

IUPAC(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid
SMILESCC1=C[C@@H](C(=O)O)N2C(=O)CC(=O)C=C12
InChIInChI=1S/C10H9NO4/c1-5-2-8(10(14)15)11-7(5)3-6(12)4-9(11)13/h2-3,8H,4H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVREGUQMUKVGLSK-QMMMGPOBSA-N
MW207.18 g/mol
LogP0.08
Rot. Bonds1

About (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid

(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid (PubChem CID 175429990) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid
PubChem CID175429990
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid
SMILESCC1=C[C@@H](C(=O)O)N2C(=O)CC(=O)C=C12
InChIInChI=1S/C10H9NO4/c1-5-2-8(10(14)15)11-7(5)3-6(12)4-9(11)13/h2-3,8H,4H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVREGUQMUKVGLSK-QMMMGPOBSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid?
The IUPAC name of (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid (CID 175429990) is (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid is CC1=C[C@@H](C(=O)O)N2C(=O)CC(=O)C=C12.
What is the InChIKey of (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid?
The InChIKey is VREGUQMUKVGLSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9NO4/c1-5-2-8(10(14)15)11-7(5)3-6(12)4-9(11)13/h2-3,8H,4H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid?
(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid has a molecular weight of 207.18 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid is sourced from PubChem (CID 175429990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).