tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C31H46FN3O7 — CID 71609471

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 71609471) has the molecular formula C31H46FN3O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 71609471
• Molecular Formula: C31H46FN3O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.33
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cccc(OCC[18F])c1
• InChI: InChI=1S/C31H46FN3O7/c1-31(2,3)42-30(39)34-16-12-22(13-17-34)10-11-27(36)35-15-6-8-24(21-35)29(38)33-26(20-28(37)40-4)23-7-5-9-25(19-23)41-18-14-32/h5,7,9,19,22,24,26H,6,8,10-18,20-21H2,1-4H3,(H,33,38)/t24-,26+/m1/s1/i32-1
• InChIKey: ILPRHFYPJSLAQH-DGBZVHHOSA-N
• XLogP: 4.42
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 71609471) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cccc(OCC[18F])c1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is ILPRHFYPJSLAQH-DGBZVHHOSA-N. The full InChI is InChI=1S/C31H46FN3O7/c1-31(2,3)42-30(39)34-16-12-22(13-17-34)10-11-27(36)35-15-6-8-24(21-35)29(38)33-26(20-28(37)40-4)23-7-5-9-25(19-23)41-18-14-32/h5,7,9,19,22,24,26H,6,8,10-18,20-21H2,1-4H3,(H,33,38)/t24-,26+/m1/s1/i32-1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71609471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).