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

C23H27NO2 — CID 101479041

IUPACtert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-5-11-21-19-15-10-9-14-18(19)20(17-12-7-6-8-13-17)16-24(21)22(25)26-23(2,3)4/h5-10,12-15,20-21H,1,11,16H2,2-4H3/t20-,21+/m1/s1
InChIKeyIUXYMIMKKFDXAX-RTWAWAEBSA-N
MW349.47 g/mol
LogP5.69
Rot. Bonds3

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

tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 101479041) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID101479041
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-5-11-21-19-15-10-9-14-18(19)20(17-12-7-6-8-13-17)16-24(21)22(25)26-23(2,3)4/h5-10,12-15,20-21H,1,11,16H2,2-4H3/t20-,21+/m1/s1
InChIKeyIUXYMIMKKFDXAX-RTWAWAEBSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.69
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 (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479040
ethyl (1S,4S)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 24763930
2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479039
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
CID 67789885
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 101479041) is tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CC[C@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IUXYMIMKKFDXAX-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-11-21-19-15-10-9-14-18(19)20(17-12-7-6-8-13-17)16-24(21)22(25)26-23(2,3)4/h5-10,12-15,20-21H,1,11,16H2,2-4H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101479041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).