tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate

C21H28F3NO4 — CID 177252039

IUPACtert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate
SMILESCC1c2cc(OCCCCC(=O)OC(C)(C)C)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H28F3NO4/c1-14-17-13-16(28-12-6-5-7-18(26)29-20(2,3)4)9-8-15(17)10-11-25(14)19(27)21(22,23)24/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyHQWFJYIEGSTWHM-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate

tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate (PubChem CID 177252039) has the molecular formula C21H28F3NO4 and a molecular weight of 415.45 g/mol. Its IUPAC name is tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate
PubChem CID177252039
Molecular FormulaC21H28F3NO4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate
SMILESCC1c2cc(OCCCCC(=O)OC(C)(C)C)ccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H28F3NO4/c1-14-17-13-16(28-12-6-5-7-18(26)29-20(2,3)4)9-8-15(17)10-11-25(14)19(27)21(22,23)24/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyHQWFJYIEGSTWHM-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate?
The IUPAC name of tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate (CID 177252039) is tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate?
The canonical SMILES for tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate is CC1c2cc(OCCCCC(=O)OC(C)(C)C)ccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate?
The InChIKey is HQWFJYIEGSTWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO4/c1-14-17-13-16(28-12-6-5-7-18(26)29-20(2,3)4)9-8-15(17)10-11-25(14)19(27)21(22,23)24/h8-9,13-14H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate?
tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate has a molecular weight of 415.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pentanoate is sourced from PubChem (CID 177252039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).