methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate

C23H22N2O4 — CID 90700935

IUPACmethyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CNC[C@@H]2COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22N2O4/c1-28-23(27)17-6-9-19(10-7-17)25-20(13-24-14-22(25)26)15-29-21-11-8-16-4-2-3-5-18(16)12-21/h2-12,20,24H,13-15H2,1H3/t20-/m1/s1
InChIKeyKMWNGDJEGRIQHL-HXUWFJFHSA-N
MW390.44 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate

methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate (PubChem CID 90700935) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate
PubChem CID90700935
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CNC[C@@H]2COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22N2O4/c1-28-23(27)17-6-9-19(10-7-17)25-20(13-24-14-22(25)26)15-29-21-11-8-16-4-2-3-5-18(16)12-21/h2-12,20,24H,13-15H2,1H3/t20-/m1/s1
InChIKeyKMWNGDJEGRIQHL-HXUWFJFHSA-N
XLogP3.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate (CID 90700935) is methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CNC[C@@H]2COc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate?
The InChIKey is KMWNGDJEGRIQHL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-23(27)17-6-9-19(10-7-17)25-20(13-24-14-22(25)26)15-29-21-11-8-16-4-2-3-5-18(16)12-21/h2-12,20,24H,13-15H2,1H3/t20-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate?
methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(naphthalen-2-yloxymethyl)-6-oxopiperazin-1-yl]benzoate is sourced from PubChem (CID 90700935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).