tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H23NO5 — CID 172790588

IUPACtert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(O)C(=O)C1c2c(O)cccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-10(19)15(21)14-13-11(6-5-7-12(13)20)8-9-18(14)16(22)23-17(2,3)4/h5-7,10,14,19-20H,8-9H2,1-4H3
InChIKeyPNANWFPLGCFKNH-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172790588) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172790588
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(O)C(=O)C1c2c(O)cccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-10(19)15(21)14-13-11(6-5-7-12(13)20)8-9-18(14)16(22)23-17(2,3)4/h5-7,10,14,19-20H,8-9H2,1-4H3
InChIKeyPNANWFPLGCFKNH-UHFFFAOYSA-N
XLogP2.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172750343
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848303
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172790588) is tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(O)C(=O)C1c2c(O)cccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PNANWFPLGCFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(19)15(21)14-13-11(6-5-7-12(13)20)8-9-18(14)16(22)23-17(2,3)4/h5-7,10,14,19-20H,8-9H2,1-4H3.
What are the key properties of tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).