(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde

C15H19NO — CID 132564041

IUPAC(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESC[C@@H](c1ccccc1)N1[C@@H]2CC[C@H](C2)[C@H]1C=O
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-6,10-11,13-15H,7-9H2,1H3/t11-,13+,14+,15+/m0/s1
InChIKeyRKIRKQFRFADKAG-ZGKBOVNRSA-N
MW229.32 g/mol
LogP2.80
Rot. Bonds3

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

(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde (PubChem CID 132564041) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
PubChem CID132564041
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
SMILESC[C@@H](c1ccccc1)N1[C@@H]2CC[C@H](C2)[C@H]1C=O
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-6,10-11,13-15H,7-9H2,1H3/t11-,13+,14+,15+/m0/s1
InChIKeyRKIRKQFRFADKAG-ZGKBOVNRSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.80
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

2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde
CID 11229908
N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
CID 132527173
8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 70025328
9-(1-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105792
3-methyl-1-(1-phenylethyl)piperidine-2-carbaldehyde
CID 100994968
(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The IUPAC name of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde (CID 132564041) is (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde.
What is the SMILES notation for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The canonical SMILES for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde is C[C@@H](c1ccccc1)N1[C@@H]2CC[C@H](C2)[C@H]1C=O.
What is the InChIKey of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde?
The InChIKey is RKIRKQFRFADKAG-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-6,10-11,13-15H,7-9H2,1H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde?
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde is sourced from PubChem (CID 132564041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).