ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

C17H23N2O5+ — CID 7986374

About ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 7986374) has the molecular formula C17H23N2O5+ and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 7986374
• Molecular Formula: C17H23N2O5+
• Molecular Weight: 335.38 g/mol
• Exact Mass: 335.16
• IUPAC Name: ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C17H22N2O5/c1-2-22-17(21)12-4-3-7-19(9-12)10-16(20)18-13-5-6-14-15(8-13)24-11-23-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,18,20)/p+1/t12-/m1/s1
• InChIKey: ASWHLEXWWIJNBV-GFCCVEGCSA-O
• XLogP: 0.21
• TPSA: 78.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.38
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 7986374) is ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)C1.

What is the InChIKey of ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The InChIKey is ASWHLEXWWIJNBV-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H22N2O5/c1-2-22-17(21)12-4-3-7-19(9-12)10-16(20)18-13-5-6-14-15(8-13)24-11-23-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,18,20)/p+1/t12-/m1/s1.

What are the key properties of ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?

ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7986374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).