[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol

C15H19NO — CID 166524607

IUPAC[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol
SMILESC[C@@H](c1ccccc1)N1[C@H]2C=C[C@H](C2)[C@@H]1CO
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-8,11,13-15,17H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyZTEUIFYNTRKDHS-ATGSNQNLSA-N
MW229.32 g/mol
LogP2.37
Rot. Bonds3

About [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol

[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol (PubChem CID 166524607) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol.

Molecular Properties

Compound Name[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol
PubChem CID166524607
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol
SMILESC[C@@H](c1ccccc1)N1[C@H]2C=C[C@H](C2)[C@@H]1CO
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-8,11,13-15,17H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyZTEUIFYNTRKDHS-ATGSNQNLSA-N
XLogP2.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The IUPAC name of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol (CID 166524607) is [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol.
What is the SMILES notation for [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The canonical SMILES for [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol is C[C@@H](c1ccccc1)N1[C@H]2C=C[C@H](C2)[C@@H]1CO.
What is the InChIKey of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol?
The InChIKey is ZTEUIFYNTRKDHS-ATGSNQNLSA-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/h2-8,11,13-15,17H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol?
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol has a molecular weight of 229.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methanol is sourced from PubChem (CID 166524607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).