tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C29H43N3O7 — CID 78055565

About tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 78055565) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 78055565
• Molecular Formula: C29H43N3O7
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.31
• IUPAC Name: tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COC(=O)CC(NC(=O)C1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1ccc(O)cc1
• InChI: InChI=1S/C29H43N3O7/c1-29(2,3)39-28(37)31-16-13-20(14-17-31)7-12-25(34)32-15-5-6-22(19-32)27(36)30-24(18-26(35)38-4)21-8-10-23(33)11-9-21/h8-11,20,22,24,33H,5-7,12-19H2,1-4H3,(H,30,36)
• InChIKey: BSJOYTYETSGZCK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 78055565) is tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)CC(NC(=O)C1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is BSJOYTYETSGZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-29(2,3)39-28(37)31-16-13-20(14-17-31)7-12-25(34)32-15-5-6-22(19-32)27(36)30-24(18-26(35)38-4)21-8-10-23(33)11-9-21/h8-11,20,22,24,33H,5-7,12-19H2,1-4H3,(H,30,36).

What are the key properties of tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 78055565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).