tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate

C18H23NO3 — CID 124514510

IUPACtert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
SMILESCCC[C@H](Oc1ccc2ccncc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-5-6-16(17(20)22-18(2,3)4)21-15-8-7-13-9-10-19-12-14(13)11-15/h7-12,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyZPXVHDXMWIWPPC-INIZCTEOSA-N
MW301.39 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate

tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate (PubChem CID 124514510) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
PubChem CID124514510
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
SMILESCCC[C@H](Oc1ccc2ccncc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-5-6-16(17(20)22-18(2,3)4)21-15-8-7-13-9-10-19-12-14(13)11-15/h7-12,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyZPXVHDXMWIWPPC-INIZCTEOSA-N
XLogP4.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate?
The IUPAC name of tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate (CID 124514510) is tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate.
What is the SMILES notation for tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate?
The canonical SMILES for tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate is CCC[C@H](Oc1ccc2ccncc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate?
The InChIKey is ZPXVHDXMWIWPPC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-6-16(17(20)22-18(2,3)4)21-15-8-7-13-9-10-19-12-14(13)11-15/h7-12,16H,5-6H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate?
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate has a molecular weight of 301.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate is sourced from PubChem (CID 124514510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).