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

C32H43BF2N2O6 — CID 164848916

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

tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate (PubChem CID 164848916) has the molecular formula C32H43BF2N2O6 and a molecular weight of 600.51 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
• PubChem CID: 164848916
• Molecular Formula: C32H43BF2N2O6
• Molecular Weight: 600.51 g/mol
• Exact Mass: 600.32
• IUPAC Name: tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC[C@H](Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C32H43BF2N2O6/c1-30(2,3)41-29(38)36-27-17-22(19-39-28(27)25-16-21(34)10-13-26(25)35)37-15-14-24(18-37)40-23-11-8-20(9-12-23)33-42-31(4,5)32(6,7)43-33/h8-13,16,22,24,27-28H,14-15,17-19H2,1-7H3,(H,36,38)/t22-,24+,27+,28-/m1/s1
• InChIKey: QZINSSDZCYDHRN-SSVAKIOMSA-N
• XLogP: 5.14
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	5.14
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-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate (CID 164848916) is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC[C@H](Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.

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

The InChIKey is QZINSSDZCYDHRN-SSVAKIOMSA-N. The full InChI is InChI=1S/C32H43BF2N2O6/c1-30(2,3)41-29(38)36-27-17-22(19-39-28(27)25-16-21(34)10-13-26(25)35)37-15-14-24(18-37)40-23-11-8-20(9-12-23)33-42-31(4,5)32(6,7)43-33/h8-13,16,22,24,27-28H,14-15,17-19H2,1-7H3,(H,36,38)/t22-,24+,27+,28-/m1/s1.

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

tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate has a molecular weight of 600.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 164848916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).