(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid

C10H13NO4 — CID 11275850

IUPAC(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid
SMILESCC[C@@H]1OC(=O)N2C(C(=O)O)C=CC[C@@H]12
InChIInChI=1S/C10H13NO4/c1-2-8-6-4-3-5-7(9(12)13)11(6)10(14)15-8/h3,5-8H,2,4H2,1H3,(H,12,13)/t6-,7?,8-/m0/s1
InChIKeyRQTMIAHGTMNKIW-PPSBICQBSA-N
MW211.22 g/mol
LogP1.00
Rot. Bonds2

About (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid

(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid (PubChem CID 11275850) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid
PubChem CID11275850
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid
SMILESCC[C@@H]1OC(=O)N2C(C(=O)O)C=CC[C@@H]12
InChIInChI=1S/C10H13NO4/c1-2-8-6-4-3-5-7(9(12)13)11(6)10(14)15-8/h3,5-8H,2,4H2,1H3,(H,12,13)/t6-,7?,8-/m0/s1
InChIKeyRQTMIAHGTMNKIW-PPSBICQBSA-N
XLogP1.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid?
The IUPAC name of (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid (CID 11275850) is (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid.
What is the SMILES notation for (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid?
The canonical SMILES for (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid is CC[C@@H]1OC(=O)N2C(C(=O)O)C=CC[C@@H]12.
What is the InChIKey of (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid?
The InChIKey is RQTMIAHGTMNKIW-PPSBICQBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-8-6-4-3-5-7(9(12)13)11(6)10(14)15-8/h3,5-8H,2,4H2,1H3,(H,12,13)/t6-,7?,8-/m0/s1.
What are the key properties of (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid?
(1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-ethyl-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 11275850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).