2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

C26H41N3O4 — CID 28959906

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (PubChem CID 28959906) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
• PubChem CID: 28959906
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
• SMILES: COc1ccccc1N1CC[NH+](CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)[O-])CC1
• InChI: InChI=1S/C26H41N3O4/c1-26(2,3)18-24(30)29-12-10-20(17-25(31)32)21(19-29)9-11-27-13-15-28(16-14-27)22-7-5-6-8-23(22)33-4/h5-8,20-21H,9-19H2,1-4H3,(H,31,32)/t20-,21-/m0/s1
• InChIKey: KNCARRJEONCNIO-SFTDATJTSA-N
• XLogP: 0.83
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?

The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (CID 28959906) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.

What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?

The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is COc1ccccc1N1CC[NH+](CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)[O-])CC1.

What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?

The InChIKey is KNCARRJEONCNIO-SFTDATJTSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-26(2,3)18-24(30)29-12-10-20(17-25(31)32)21(19-29)9-11-27-13-15-28(16-14-27)22-7-5-6-8-23(22)33-4/h5-8,20-21H,9-19H2,1-4H3,(H,31,32)/t20-,21-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate has a molecular weight of 459.63 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 28959906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).