(3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C20H30N3O4+ — CID 8546310

About (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8546310) has the molecular formula C20H30N3O4+ and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
• PubChem CID: 8546310
• Molecular Formula: C20H30N3O4+
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.22
• IUPAC Name: (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)C[NH+]1CCC[C@@H](C(N)=O)C1)O[C@H](C)C2
• InChI: InChI=1S/C20H29N3O4/c1-3-26-17-8-15-7-13(2)27-18(15)9-16(17)10-22-19(24)12-23-6-4-5-14(11-23)20(21)25/h8-9,13-14H,3-7,10-12H2,1-2H3,(H2,21,25)(H,22,24)/p+1/t13-,14-/m1/s1
• InChIKey: SELDXDPLAPKNPV-ZIAGYGMSSA-O
• XLogP: -0.19
• TPSA: 95.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The IUPAC name of (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 8546310) is (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The canonical SMILES for (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is CCOc1cc2c(cc1CNC(=O)C[NH+]1CCC[C@@H](C(N)=O)C1)O[C@H](C)C2.

What is the InChIKey of (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

The InChIKey is SELDXDPLAPKNPV-ZIAGYGMSSA-O. The full InChI is InChI=1S/C20H29N3O4/c1-3-26-17-8-15-7-13(2)27-18(15)9-16(17)10-22-19(24)12-23-6-4-5-14(11-23)20(21)25/h8-9,13-14H,3-7,10-12H2,1-2H3,(H2,21,25)(H,22,24)/p+1/t13-,14-/m1/s1.

What are the key properties of (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?

(3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).