tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate

C33H45BF2N2O6 — CID 175619297

About tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate

tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate (PubChem CID 175619297) has the molecular formula C33H45BF2N2O6 and a molecular weight of 614.54 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
• PubChem CID: 175619297
• Molecular Formula: C33H45BF2N2O6
• Molecular Weight: 614.54 g/mol
• Exact Mass: 614.33
• IUPAC Name: tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(N2CCC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)COC1c1cc(F)ccc1F
• InChI: InChI=1S/C33H45BF2N2O6/c1-31(2,3)42-30(39)37-28-19-23(20-40-29(28)26-18-22(35)10-13-27(26)36)38-16-14-25(15-17-38)41-24-11-8-21(9-12-24)34-43-32(4,5)33(6,7)44-34/h8-13,18,23,25,28-29H,14-17,19-20H2,1-7H3,(H,37,39)/t23?,28-,29?/m0/s1
• InChIKey: BWOMWUZMEYJTCA-NWPFNTSYSA-N
• XLogP: 5.53
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate (CID 175619297) is tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(N2CCC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)COC1c1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate?

The InChIKey is BWOMWUZMEYJTCA-NWPFNTSYSA-N. The full InChI is InChI=1S/C33H45BF2N2O6/c1-31(2,3)42-30(39)37-28-19-23(20-40-29(28)26-18-22(35)10-13-27(26)36)38-16-14-25(15-17-38)41-24-11-8-21(9-12-24)34-43-32(4,5)33(6,7)44-34/h8-13,18,23,25,28-29H,14-17,19-20H2,1-7H3,(H,37,39)/t23?,28-,29?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate?

tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate has a molecular weight of 614.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 175619297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).