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

C17H21NO2 — CID 166561096

IUPAC[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2C=C[C@@H](C2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-12(14-6-4-3-5-7-14)18-16-9-8-15(10-16)17(18)11-20-13(2)19/h3-9,12,15-17H,10-11H2,1-2H3/t12-,15+,16-,17-/m0/s1
InChIKeyRZCURNQOWGNXTN-IEAZIUSSSA-N
MW271.36 g/mol
LogP2.94
Rot. Bonds4

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

[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate (PubChem CID 166561096) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
PubChem CID166561096
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2C=C[C@@H](C2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-12(14-6-4-3-5-7-14)18-16-9-8-15(10-16)17(18)11-20-13(2)19/h3-9,12,15-17H,10-11H2,1-2H3/t12-,15+,16-,17-/m0/s1
InChIKeyRZCURNQOWGNXTN-IEAZIUSSSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]methyl acetate?
The IUPAC name of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate (CID 166561096) is [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H]2C=C[C@@H](C2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of [(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
The InChIKey is RZCURNQOWGNXTN-IEAZIUSSSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(14-6-4-3-5-7-14)18-16-9-8-15(10-16)17(18)11-20-13(2)19/h3-9,12,15-17H,10-11H2,1-2H3/t12-,15+,16-,17-/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]methyl acetate?
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate has a molecular weight of 271.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]methyl acetate is sourced from PubChem (CID 166561096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).