benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate

C24H28N2O4 — CID 91313946

About benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate (PubChem CID 91313946) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 91313946
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
• SMILES: O=C1CCCc2cc(OCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)ccc21
• InChI: InChI=1S/C24H28N2O4/c27-23-8-4-7-19-15-21(9-10-22(19)23)29-14-11-20-16-26(13-12-25-20)24(28)30-17-18-5-2-1-3-6-18/h1-3,5-6,9-10,15,20,25H,4,7-8,11-14,16-17H2/t20-/m1/s1
• InChIKey: GHGRLVKCWZTERH-HXUWFJFHSA-N
• XLogP: 3.59
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate (CID 91313946) is benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate is O=C1CCCc2cc(OCC[C@@H]3CN(C(=O)OCc4ccccc4)CCN3)ccc21.

What is the InChIKey of benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate?

The InChIKey is GHGRLVKCWZTERH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-23-8-4-7-19-15-21(9-10-22(19)23)29-14-11-20-16-26(13-12-25-20)24(28)30-17-18-5-2-1-3-6-18/h1-3,5-6,9-10,15,20,25H,4,7-8,11-14,16-17H2/t20-/m1/s1.

What are the key properties of benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate?

benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91313946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).