2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde

C7H11NO2 — CID 45087883

IUPAC2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
SMILESO=CCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO2/c9-2-1-8-4-7-3-6(8)5-10-7/h2,6-7H,1,3-5H2/t6-,7-/m0/s1
InChIKeyJYIJHJHGKQCOMS-BQBZGAKWSA-N
MW141.17 g/mol
LogP-0.34
Rot. Bonds2

About 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde

2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde (PubChem CID 45087883) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
PubChem CID45087883
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
SMILESO=CCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO2/c9-2-1-8-4-7-3-6(8)5-10-7/h2,6-7H,1,3-5H2/t6-,7-/m0/s1
InChIKeyJYIJHJHGKQCOMS-BQBZGAKWSA-N
XLogP-0.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.34
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

2-Oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde
CID 21925187
2-Oxa-5-azabicyclo[2.2.1]heptane, 5-methyl-, (1S,4S)-
CID 22967052
1-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 23388545
(4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 57770253
(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde
CID 57948598
(1S,4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58283768
(1R,4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58633691
(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58679841
(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58679844
5-Ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59232555
(1S,4S)-5-(2-methoxyethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59701885
(4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59985458

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde?
The IUPAC name of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde (CID 45087883) is 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde is O=CCN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde?
The InChIKey is JYIJHJHGKQCOMS-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO2/c9-2-1-8-4-7-3-6(8)5-10-7/h2,6-7H,1,3-5H2/t6-,7-/m0/s1.
What are the key properties of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde?
2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde has a molecular weight of 141.17 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde is sourced from PubChem (CID 45087883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).