(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde

C7H9NO2 — CID 123754923

IUPAC(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C7H9NO2/c9-3-4-1-5-2-6(4)7(10)8-5/h3-6H,1-2H2,(H,8,10)/t4-,5+,6+/m0/s1
InChIKeyCQOFEAYZQSBYEP-KVQBGUIXSA-N
MW139.15 g/mol
LogP-0.29
Rot. Bonds1

About (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde

(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde (PubChem CID 123754923) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde
PubChem CID123754923
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C7H9NO2/c9-3-4-1-5-2-6(4)7(10)8-5/h3-6H,1-2H2,(H,8,10)/t4-,5+,6+/m0/s1
InChIKeyCQOFEAYZQSBYEP-KVQBGUIXSA-N
XLogP-0.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one
CID 170198577
(1R,2R,5R)-2-amino-6-azabicyclo[3.2.1]octan-7-one
CID 121226467
(1S,2S,5R)-2-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 129413410
2-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 119053637
(1S,2S,5S)-2-amino-6-azabicyclo[3.2.1]octan-7-one
CID 129413414
5-azatricyclo[4.3.1.03,8]decan-4-one
CID 13283208
(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 139364863
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
CID 130020157
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
trans-(1S,2R)-2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)cyclopropane-1-carbaldehyde
CID 10727056
2-(1H-imidazol-5-yl)cyclopropane-1-carbaldehyde
CID 19593166
cis-(1R,2R)-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 45083364

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The IUPAC name of (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde (CID 123754923) is (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde.
What is the SMILES notation for (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The canonical SMILES for (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde is O=C[C@@H]1C[C@@H]2C[C@H]1C(=O)N2.
What is the InChIKey of (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde?
The InChIKey is CQOFEAYZQSBYEP-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H9NO2/c9-3-4-1-5-2-6(4)7(10)8-5/h3-6H,1-2H2,(H,8,10)/t4-,5+,6+/m0/s1.
What are the key properties of (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde?
(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde has a molecular weight of 139.15 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptane-5-carbaldehyde is sourced from PubChem (CID 123754923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).