(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde

C6H9NO2 — CID 145065598

IUPAC(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde
SMILESO=CN1CC2C[C@H]1CO2
InChIInChI=1S/C6H9NO2/c8-4-7-2-6-1-5(7)3-9-6/h4-6H,1-3H2/t5-,6?/m0/s1
InChIKeyQUWVTLPUAXCTJS-ZBHICJROSA-N
MW127.14 g/mol
LogP-0.38
Rot. Bonds1

About (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde

(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde (PubChem CID 145065598) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde.

Molecular Properties

Compound Name(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde
PubChem CID145065598
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde
SMILESO=CN1CC2C[C@H]1CO2
InChIInChI=1S/C6H9NO2/c8-4-7-2-6-1-5(7)3-9-6/h4-6H,1-3H2/t5-,6?/m0/s1
InChIKeyQUWVTLPUAXCTJS-ZBHICJROSA-N
XLogP-0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The IUPAC name of (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde (CID 145065598) is (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde.
What is the SMILES notation for (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The canonical SMILES for (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde is O=CN1CC2C[C@H]1CO2.
What is the InChIKey of (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The InChIKey is QUWVTLPUAXCTJS-ZBHICJROSA-N. The full InChI is InChI=1S/C6H9NO2/c8-4-7-2-6-1-5(7)3-9-6/h4-6H,1-3H2/t5-,6?/m0/s1.
What are the key properties of (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde?
(4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde has a molecular weight of 127.14 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbaldehyde is sourced from PubChem (CID 145065598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).