(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde

C7H11NO — CID 93499420

IUPAC(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESO=C[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C7H11NO/c9-5-7-4-8-2-1-6(7)3-8/h5-7H,1-4H2/t6-,7-/m0/s1
InChIKeyKSWRLFRZGARPMG-BQBZGAKWSA-N
MW125.17 g/mol
LogP0.14
Rot. Bonds1

About (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde

(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde (PubChem CID 93499420) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde
PubChem CID93499420
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESO=C[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C7H11NO/c9-5-7-4-8-2-1-6(7)3-8/h5-7H,1-4H2/t6-,7-/m0/s1
InChIKeyKSWRLFRZGARPMG-BQBZGAKWSA-N
XLogP0.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.1]heptan-3-amine;hydrochloride
CID 105429240
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
5-[2-(1-azabicyclo[2.2.1]heptan-3-yl)ethenyl]-1,2-oxazole
CID 71376627
(1R,3R,8S)-6,9-diazatricyclo[4.3.1.03,8]decane-9-carbaldehyde
CID 135373465
(3R)-3-nitroso-1-azabicyclo[2.2.2]octane
CID 122592122
(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane
CID 66827257
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol
CID 175062754
3-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434705
bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
1-(1-azabicyclo[2.2.1]heptan-3-yl)-N-[(3-chloro-1,2-oxazol-5-yl)methoxy]methanimine;hydrochloride
CID 75296056
2-amino-1-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]ethanone
CID 131859028

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The IUPAC name of (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde (CID 93499420) is (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde.
What is the SMILES notation for (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The canonical SMILES for (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde is O=C[C@@H]1CN2CC[C@H]1C2.
What is the InChIKey of (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The InChIKey is KSWRLFRZGARPMG-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO/c9-5-7-4-8-2-1-6(7)3-8/h5-7H,1-4H2/t6-,7-/m0/s1.
What are the key properties of (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde?
(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde has a molecular weight of 125.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde is sourced from PubChem (CID 93499420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).