butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C15H21NO4 — CID 67676596

IUPACbutyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCCCOC(=O)C1NC(CO)Cc2ccc(O)cc21
InChIInChI=1S/C15H21NO4/c1-2-3-6-20-15(19)14-13-8-12(18)5-4-10(13)7-11(9-17)16-14/h4-5,8,11,14,16-18H,2-3,6-7,9H2,1H3
InChIKeySREZYFOPHBCFGS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.28
Rot. Bonds5

About butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 67676596) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID67676596
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebutyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCCCOC(=O)C1NC(CO)Cc2ccc(O)cc21
InChIInChI=1S/C15H21NO4/c1-2-3-6-20-15(19)14-13-8-12(18)5-4-10(13)7-11(9-17)16-14/h4-5,8,11,14,16-18H,2-3,6-7,9H2,1H3
InChIKeySREZYFOPHBCFGS-UHFFFAOYSA-N
XLogP1.28
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23106910
(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86307521
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614
butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146174169
butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
CID 154124962
(4-hydroxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl carbamate
CID 57072504
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 166125980
ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
CID 166125940
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
CID 59059493

Frequently Asked Questions

What is the IUPAC name of butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 67676596) is butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCCCOC(=O)C1NC(CO)Cc2ccc(O)cc21.
What is the InChIKey of butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is SREZYFOPHBCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-6-20-15(19)14-13-8-12(18)5-4-10(13)7-11(9-17)16-14/h4-5,8,11,14,16-18H,2-3,6-7,9H2,1H3.
What are the key properties of butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-hydroxy-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 67676596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).