3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde

C8H9NO3 — CID 130035765

IUPAC3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde
SMILESO=CC1OC(=O)N2CCC=CC12
InChIInChI=1S/C8H9NO3/c10-5-7-6-3-1-2-4-9(6)8(11)12-7/h1,3,5-7H,2,4H2
InChIKeyVNVPIMJUGSDKQI-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.33
Rot. Bonds1

About 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde

3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde (PubChem CID 130035765) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde
PubChem CID130035765
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde
SMILESO=CC1OC(=O)N2CCC=CC12
InChIInChI=1S/C8H9NO3/c10-5-7-6-3-1-2-4-9(6)8(11)12-7/h1,3,5-7H,2,4H2
InChIKeyVNVPIMJUGSDKQI-UHFFFAOYSA-N
XLogP0.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
CID 130977924
[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
CID 10954465
(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11147938
6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
CID 57294463
5-hydroxy-6-(2-hydroxyethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
CID 85176895
(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11446892
(1R,7S)-6-oxa-4-azatricyclo[5.2.1.01,4]dec-8-en-5-one
CID 25158909
(7S,8S,15S)-5,5-dimethyl-6,9-dioxa-11-aza-5-silatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2-dien-10-one
CID 11492657
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(2Z,14Z)-17,19-dioxabicyclo[14.3.0]nonadeca-2,14-dien-18-one
CID 23567726
(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
CID 91561582
(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11310176

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde?
The IUPAC name of 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde (CID 130035765) is 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde.
What is the SMILES notation for 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde?
The canonical SMILES for 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde is O=CC1OC(=O)N2CCC=CC12.
What is the InChIKey of 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde?
The InChIKey is VNVPIMJUGSDKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-5-7-6-3-1-2-4-9(6)8(11)12-7/h1,3,5-7H,2,4H2.
What are the key properties of 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde?
3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde has a molecular weight of 167.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde is sourced from PubChem (CID 130035765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).