(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione

C10H13NO4 — CID 71156539

IUPAC(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESO=C(CO)C1C(=O)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H13NO4/c12-5-8(14)9-7(13)4-6-2-1-3-11(6)10(9)15/h6,9,12H,1-5H2/t6-,9?/m0/s1
InChIKeyLBSRARARXBPKLP-AADKRJSRSA-N
MW211.22 g/mol
LogP-0.87
Rot. Bonds2

About (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione

(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (PubChem CID 71156539) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.

Molecular Properties

Compound Name(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
PubChem CID71156539
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESO=C(CO)C1C(=O)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H13NO4/c12-5-8(14)9-7(13)4-6-2-1-3-11(6)10(9)15/h6,9,12H,1-5H2/t6-,9?/m0/s1
InChIKeyLBSRARARXBPKLP-AADKRJSRSA-N
XLogP-0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The IUPAC name of (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (CID 71156539) is (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.
What is the SMILES notation for (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The canonical SMILES for (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is O=C(CO)C1C(=O)C[C@@H]2CCCN2C1=O.
What is the InChIKey of (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The InChIKey is LBSRARARXBPKLP-AADKRJSRSA-N. The full InChI is InChI=1S/C10H13NO4/c12-5-8(14)9-7(13)4-6-2-1-3-11(6)10(9)15/h6,9,12H,1-5H2/t6-,9?/m0/s1.
What are the key properties of (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione has a molecular weight of 211.22 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is sourced from PubChem (CID 71156539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).