tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate

C21H36BF2N3O5 — CID 177367579

IUPACtert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate
SMILESCc1nn(C)c(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H36BF2N3O5/c1-13(11-27(12-15(23)24)18(28)30-19(3,4)5)29-17-16(14(2)25-26(17)10)22-31-20(6,7)21(8,9)32-22/h13,15H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyAASXOAJZDUHMEG-ZDUSSCGKSA-N
MW459.34 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate

tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate (PubChem CID 177367579) has the molecular formula C21H36BF2N3O5 and a molecular weight of 459.34 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate
PubChem CID177367579
Molecular FormulaC21H36BF2N3O5
Molecular Weight459.34 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate
SMILESCc1nn(C)c(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H36BF2N3O5/c1-13(11-27(12-15(23)24)18(28)30-19(3,4)5)29-17-16(14(2)25-26(17)10)22-31-20(6,7)21(8,9)32-22/h13,15H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyAASXOAJZDUHMEG-ZDUSSCGKSA-N
XLogP3.30
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
CID 177367276
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 163865727
tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158099904
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 162625087
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623448
tert-butyl N-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate (CID 177367579) is tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate is Cc1nn(C)c(O[C@@H](C)CN(CC(F)F)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate?
The InChIKey is AASXOAJZDUHMEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H36BF2N3O5/c1-13(11-27(12-15(23)24)18(28)30-19(3,4)5)29-17-16(14(2)25-26(17)10)22-31-20(6,7)21(8,9)32-22/h13,15H,11-12H2,1-10H3/t13-/m0/s1.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate has a molecular weight of 459.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-[(2S)-2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]oxypropyl]carbamate is sourced from PubChem (CID 177367579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).