tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H21NO3 — CID 86327718

IUPACtert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1CO
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-8-11-6-4-5-7-12(11)13(16)10-17/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPNLHOCUNLNUFIH-ZDUSSCGKSA-N
MW263.34 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86327718) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID86327718
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1CO
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-8-11-6-4-5-7-12(11)13(16)10-17/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPNLHOCUNLNUFIH-ZDUSSCGKSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898913
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86327718) is tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1CO.
What is the InChIKey of tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PNLHOCUNLNUFIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-8-11-6-4-5-7-12(11)13(16)10-17/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86327718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).