[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate

C22H22N2O3 — CID 142700724

IUPAC[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(16-5-3-2-4-6-16)26-22(25)21-12-20(14-24-21)27-19-8-7-18-13-23-10-9-17(18)11-19/h2-11,13,15,20-21,24H,12,14H2,1H3/t15-,20-,21+/m1/s1
InChIKeyJBNHJWIZGOBJJE-LPTQZCDUSA-N
MW362.43 g/mol
LogP3.65
Rot. Bonds5

About [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate

[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate (PubChem CID 142700724) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
PubChem CID142700724
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(16-5-3-2-4-6-16)26-22(25)21-12-20(14-24-21)27-19-8-7-18-13-23-10-9-17(18)11-19/h2-11,13,15,20-21,24H,12,14H2,1H3/t15-,20-,21+/m1/s1
InChIKeyJBNHJWIZGOBJJE-LPTQZCDUSA-N
XLogP3.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate (CID 142700724) is [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate is C[C@@H](OC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate?
The InChIKey is JBNHJWIZGOBJJE-LPTQZCDUSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(16-5-3-2-4-6-16)26-22(25)21-12-20(14-24-21)27-19-8-7-18-13-23-10-9-17(18)11-19/h2-11,13,15,20-21,24H,12,14H2,1H3/t15-,20-,21+/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate?
[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 142700724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).