ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C23H37N3O4+2 — CID 8772993

About ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772993) has the molecular formula C23H37N3O4+2 and a molecular weight of 419.57 g/mol. Its IUPAC name is ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 8772993
• Molecular Formula: C23H37N3O4+2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.28
• IUPAC Name: ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)CC1
• InChI: InChI=1S/C23H35N3O4/c1-3-30-23(28)20-9-11-25(12-10-20)17-21(27)24-18(2)22(19-7-5-4-6-8-19)26-13-15-29-16-14-26/h4-8,18,20,22H,3,9-17H2,1-2H3,(H,24,27)/p+2/t18-,22+/m1/s1
• InChIKey: NJZAJRITANDRLO-GCJKJVERSA-P
• XLogP: -0.99
• TPSA: 73.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8772993) is ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)CC1.

What is the InChIKey of ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The InChIKey is NJZAJRITANDRLO-GCJKJVERSA-P. The full InChI is InChI=1S/C23H35N3O4/c1-3-30-23(28)20-9-11-25(12-10-20)17-21(27)24-18(2)22(19-7-5-4-6-8-19)26-13-15-29-16-14-26/h4-8,18,20,22H,3,9-17H2,1-2H3,(H,24,27)/p+2/t18-,22+/m1/s1.

What are the key properties of ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?

ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 419.57 g/mol, XLogP of -0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).