tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate

C15H17NO3 — CID 171588221

IUPACtert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cnccc2cc1CO
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3
InChIKeyATNAKVBBTXSJIA-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate

tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate (PubChem CID 171588221) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
PubChem CID171588221
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nametert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cnccc2cc1CO
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3
InChIKeyATNAKVBBTXSJIA-UHFFFAOYSA-N
XLogP2.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
CID 67575120
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
tert-butyl 1,6-naphthyridine-2-carboxylate
CID 156739271
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 133061351
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
1-isoquinolin-7-yloxypropan-2-one
CID 82580297
tert-butyl [1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 133059343
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
CID 130276187
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate (CID 171588221) is tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate is CC(C)(C)OC(=O)c1cc2cnccc2cc1CO.
What is the InChIKey of tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?
The InChIKey is ATNAKVBBTXSJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?
tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 171588221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).