tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H21NO3 — CID 59132278

IUPACtert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyVVTNAXCVGQIIOV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59132278) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59132278
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyVVTNAXCVGQIIOV-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-hydroxy-4-(2,4,5-trimethylphenyl)piperidine-1-carboxylate
CID 3243816
2-((Tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
CID 18988374
tert-butyl 5-(hydroxymethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 22591344
tert-butyl (3S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 53811416
N-Boc-4-hydroxy-3,4-dihydro-1H-isoquinoline
CID 12120566
Tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 71756063
tert-Butyl 4-{[4-(hydroxymethyl)phenyl]methyl}piperazine-1-carboxylate
CID 2795518
2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 11357887
4-(4-Hydroxymethylphenyl)piperidine-1-carboxylic acid t-butyl ester
CID 22077056
Tert-Butyl 4-(2-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 57774474
Tert-Butyl 4-(3-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 58533474
tert-butyl (3R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 60068810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59132278) is tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CO)ccc2C1.
What is the InChIKey of tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VVTNAXCVGQIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-7-6-12-8-11(10-17)4-5-13(12)9-16/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).