tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C30H42BrFN2O6 — CID 157153322

About tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 157153322) has the molecular formula C30H42BrFN2O6 and a molecular weight of 625.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 157153322
• Molecular Formula: C30H42BrFN2O6
• Molecular Weight: 625.58 g/mol
• Exact Mass: 624.22
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COC(=O)CC(CC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cc(F)cc(Br)c1
• InChI: InChI=1S/C30H42BrFN2O6/c1-30(2,3)40-29(38)33-12-9-20(10-13-33)7-8-27(36)34-11-5-6-21(19-34)26(35)16-23(17-28(37)39-4)22-14-24(31)18-25(32)15-22/h14-15,18,20-21,23H,5-13,16-17,19H2,1-4H3/t21-,23?/m1/s1
• InChIKey: ALMZMRUXSRJMRP-FKHAVUOCSA-N
• XLogP: 5.86
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 157153322) is tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)CC(CC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cc(F)cc(Br)c1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is ALMZMRUXSRJMRP-FKHAVUOCSA-N. The full InChI is InChI=1S/C30H42BrFN2O6/c1-30(2,3)40-29(38)33-12-9-20(10-13-33)7-8-27(36)34-11-5-6-21(19-34)26(35)16-23(17-28(37)39-4)22-14-24(31)18-25(32)15-22/h14-15,18,20-21,23H,5-13,16-17,19H2,1-4H3/t21-,23?/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 625.58 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 157153322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).