ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C27H35N3O7 — CID 6693360

About ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6693360) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 6693360
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C27H35N3O7/c1-2-35-25(32)16-28-27(33)29-22-5-3-4-21(14-22)26-36-23(17-30-10-12-34-13-11-30)15-24(37-26)20-8-6-19(18-31)7-9-20/h3-9,14,23-24,26,31H,2,10-13,15-18H2,1H3,(H2,28,29,33)/t23-,24+,26+/m0/s1
• InChIKey: KQGFYEKCRVWIRA-BFLUCZKCSA-N
• XLogP: 2.74
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6693360) is ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is KQGFYEKCRVWIRA-BFLUCZKCSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-2-35-25(32)16-28-27(33)29-22-5-3-4-21(14-22)26-36-23(17-30-10-12-34-13-11-30)15-24(37-26)20-8-6-19(18-31)7-9-20/h3-9,14,23-24,26,31H,2,10-13,15-18H2,1H3,(H2,28,29,33)/t23-,24+,26+/m0/s1.

What are the key properties of ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 513.59 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6693360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).