ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C27H35N3O7 — CID 5067958

About ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 5067958) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 5067958
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C27H35N3O7/c1-2-35-25(33)14-28-27(34)29-21-9-7-20(8-10-21)26-36-23(16-30-12-11-22(32)15-30)13-24(37-26)19-5-3-18(17-31)4-6-19/h3-10,22-24,26,31-32H,2,11-17H2,1H3,(H2,28,29,34)
• InChIKey: FRLCKKHIHFLPGC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• 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	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 5067958) is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1.

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

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

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

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 513.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 5067958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).