(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde

C8H13NO2 — CID 14119708

IUPAC(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde
SMILESO=C[C@@H]1CON2CCCC[C@H]12
InChIInChI=1S/C8H13NO2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5,7-8H,1-4,6H2/t7-,8-/m1/s1
InChIKeyBJRBAPNASVLWNP-HTQZYQBOSA-N
MW155.20 g/mol
LogP0.60
Rot. Bonds1

About (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde

(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde (PubChem CID 14119708) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde
PubChem CID14119708
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde
SMILESO=C[C@@H]1CON2CCCC[C@H]12
InChIInChI=1S/C8H13NO2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5,7-8H,1-4,6H2/t7-,8-/m1/s1
InChIKeyBJRBAPNASVLWNP-HTQZYQBOSA-N
XLogP0.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3aR)-3,3a,4,5,6,7-hexahydrooxathiazolo[3,4-a]pyridine 1-oxide
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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde?
The IUPAC name of (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde (CID 14119708) is (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde.
What is the SMILES notation for (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde?
The canonical SMILES for (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde is O=C[C@@H]1CON2CCCC[C@H]12.
What is the InChIKey of (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde?
The InChIKey is BJRBAPNASVLWNP-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13NO2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5,7-8H,1-4,6H2/t7-,8-/m1/s1.
What are the key properties of (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde?
(3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde has a molecular weight of 155.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 14119708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).