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

C20H23NO2 — CID 67079183

IUPACtert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)23-19(22)21-14-13-15-9-7-8-12-17(15)18(21)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
InChIKeyBCFCOFQYWCMFHF-SFHVURJKSA-N
MW309.41 g/mol
LogP4.57
Rot. Bonds1

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

tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67079183) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67079183
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)23-19(22)21-14-13-15-9-7-8-12-17(15)18(21)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
InChIKeyBCFCOFQYWCMFHF-SFHVURJKSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
1,2,3,4-Tetrahydro-2-methyl-1-phenylisoquinoline
CID 251645
methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
1-[1-(2,2-Diphenylethyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44396149
tert-Butyl (cis-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72735990
Ethyl (trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72736199
Isopropyl (trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
CID 72736200
tert-Butyl (trans-4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)cyclohexyl)carbamate
CID 72736379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67079183) is tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BCFCOFQYWCMFHF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,3)23-19(22)21-14-13-15-9-7-8-12-17(15)18(21)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67079183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).