tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate

C30H47F2N3O4S — CID 11692770

About tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 11692770) has the molecular formula C30H47F2N3O4S and a molecular weight of 583.79 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 11692770
• Molecular Formula: C30H47F2N3O4S
• Molecular Weight: 583.79 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1
• InChI: InChI=1S/C30H47F2N3O4S/c1-30(2,3)39-29(36)34-15-7-23(8-16-34)22-5-12-33(13-6-22)14-11-28(25-19-26(31)21-27(32)20-25)24-9-17-35(18-10-24)40(4,37)38/h19-24,28H,5-18H2,1-4H3/t28-/m1/s1
• InChIKey: MSXONNGWAXUBKV-MUUNZHRXSA-N
• XLogP: 5.47
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate (CID 11692770) is tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is MSXONNGWAXUBKV-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H47F2N3O4S/c1-30(2,3)39-29(36)34-15-7-23(8-16-34)22-5-12-33(13-6-22)14-11-28(25-19-26(31)21-27(32)20-25)24-9-17-35(18-10-24)40(4,37)38/h19-24,28H,5-18H2,1-4H3/t28-/m1/s1.

What are the key properties of tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 583.79 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11692770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).