tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C29H44N2O5 — CID 139730440

About tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 139730440) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 139730440
• Molecular Formula: C29H44N2O5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)C(C)c1ccc(C2CCCN(C(=O)CCC3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
• InChI: InChI=1S/C29H44N2O5/c1-6-35-27(33)21(2)23-10-12-24(13-11-23)25-8-7-17-31(20-25)26(32)14-9-22-15-18-30(19-16-22)28(34)36-29(3,4)5/h10-13,21-22,25H,6-9,14-20H2,1-5H3
• InChIKey: BWADMNWSKMGKDH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 139730440) is tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)C(C)c1ccc(C2CCCN(C(=O)CCC3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.

What is the InChIKey of tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is BWADMNWSKMGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-6-35-27(33)21(2)23-10-12-24(13-11-23)25-8-7-17-31(20-25)26(32)14-9-22-15-18-30(19-16-22)28(34)36-29(3,4)5/h10-13,21-22,25H,6-9,14-20H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 139730440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).