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

C124H164B4F8N8O24 — CID 167708986

IUPACbis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/4C31H41BF2N2O6/c4*1-29(2,3)40-28(37)35-26-15-21(18-38-27(26)24-14-20(33)10-13-25(24)34)36-16-23(17-36)39-22-11-8-19(9-12-22)32-41-30(4,5)31(6,7)42-32/h4*8-14,21,23,26-27H,15-18H2,1-7H3,(H,35,37)/t2*21-,26+,27-;2*21-,26-,27+/m1100/s1
InChIKeyZNQGKYZHXSVJLK-FYPSOVRSSA-N
MW2345.94 g/mol
LogP19.00
Rot. Bonds24

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

bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) (PubChem CID 167708986) has the molecular formula C124H164B4F8N8O24 and a molecular weight of 2345.94 g/mol. Its IUPAC name is bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate).

Molecular Properties

Compound Namebis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
PubChem CID167708986
Molecular FormulaC124H164B4F8N8O24
Molecular Weight2345.94 g/mol
Exact Mass2345.21
IUPAC Namebis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/4C31H41BF2N2O6/c4*1-29(2,3)40-28(37)35-26-15-21(18-38-27(26)24-14-20(33)10-13-25(24)34)36-16-23(17-36)39-22-11-8-19(9-12-22)32-41-30(4,5)31(6,7)42-32/h4*8-14,21,23,26-27H,15-18H2,1-7H3,(H,35,37)/t2*21-,26+,27-;2*21-,26-,27+/m1100/s1
InChIKeyZNQGKYZHXSVJLK-FYPSOVRSSA-N
XLogP19.00
TPSA313.96 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002345.94
LogP ≤ 519.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) with MolForge

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Related Compounds

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
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
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 118614496
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 141471864
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
CID 157302246
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 144979175
tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
CID 158219860

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)?
The IUPAC name of bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) (CID 167708986) is bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate).
What is the SMILES notation for bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)?
The canonical SMILES for bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.CC(C)(C)OC(=O)N[C@H]1C[C@H](N2CC(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)?
The InChIKey is ZNQGKYZHXSVJLK-FYPSOVRSSA-N. The full InChI is InChI=1S/4C31H41BF2N2O6/c4*1-29(2,3)40-28(37)35-26-15-21(18-38-27(26)24-14-20(33)10-13-25(24)34)36-16-23(17-36)39-22-11-8-19(9-12-22)32-41-30(4,5)31(6,7)42-32/h4*8-14,21,23,26-27H,15-18H2,1-7H3,(H,35,37)/t2*21-,26+,27-;2*21-,26-,27+/m1100/s1.
What are the key properties of bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)?
bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) has a molecular weight of 2345.94 g/mol, XLogP of 19.00, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate) is sourced from PubChem (CID 167708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).