tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

C21H25NO2 — CID 102580157

IUPACtert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C21H25NO2/c1-21(2,3)24-20(23)19-15-22(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19/h4-12,19H,13-15H2,1-3H3
InChIKeyFHJWDMNWUSNSTB-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 102580157) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID102580157
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C21H25NO2/c1-21(2,3)24-20(23)19-15-22(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19/h4-12,19H,13-15H2,1-3H3
InChIKeyFHJWDMNWUSNSTB-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 118072736
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
4-acetyl-1-benzylpyrrolidin-3-one
CID 73010900
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 102580157) is tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is FHJWDMNWUSNSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)24-20(23)19-15-22(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19/h4-12,19H,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 102580157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).