(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde

C15H17NO — CID 11229908

IUPAC(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde
SMILESC[C@@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C=O
InChIInChI=1S/C15H17NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-8,10-11,13-15H,9H2,1H3/t11-,13-,14+,15+/m0/s1
InChIKeyYTUOCFWVIMOBTH-SPWCGHHHSA-N
MW227.31 g/mol
LogP2.58
Rot. Bonds3

About (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde

(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde (PubChem CID 11229908) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde
PubChem CID11229908
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde
SMILESC[C@@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C=O
InChIInChI=1S/C15H17NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-8,10-11,13-15H,9H2,1H3/t11-,13-,14+,15+/m0/s1
InChIKeyYTUOCFWVIMOBTH-SPWCGHHHSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 129406762
(3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 69134622
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 166561096
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;toluene
CID 158350812
3-(6-chloro-3-pyridinyl)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene
CID 100943046
3-methyl-1-(1-phenylethyl)piperidine-2-carbaldehyde
CID 100994968
ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 59903357

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde?
The IUPAC name of (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde (CID 11229908) is (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde.
What is the SMILES notation for (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde?
The canonical SMILES for (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde is C[C@@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C=O.
What is the InChIKey of (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde?
The InChIKey is YTUOCFWVIMOBTH-SPWCGHHHSA-N. The full InChI is InChI=1S/C15H17NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-8,10-11,13-15H,9H2,1H3/t11-,13-,14+,15+/m0/s1.
What are the key properties of (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde?
(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde has a molecular weight of 227.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carbaldehyde is sourced from PubChem (CID 11229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).