prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19NO2 — CID 67145723

IUPACprop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-14-22-19(21)20-13-12-15-8-6-7-11-17(15)18(20)16-9-4-3-5-10-16/h2-11,18H,1,12-14H2/t18-/m0/s1
InChIKeyCESVTYXZOJHVJD-SFHVURJKSA-N
MW293.37 g/mol
LogP3.96
Rot. Bonds3

About prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67145723) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67145723
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameprop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-14-22-19(21)20-13-12-15-8-6-7-11-17(15)18(20)16-9-4-3-5-10-16/h2-11,18H,1,12-14H2/t18-/m0/s1
InChIKeyCESVTYXZOJHVJD-SFHVURJKSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397358
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67145723) is prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CESVTYXZOJHVJD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-14-22-19(21)20-13-12-15-8-6-7-11-17(15)18(20)16-9-4-3-5-10-16/h2-11,18H,1,12-14H2/t18-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67145723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).