tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C25H34BFN2O4 — CID 172570030

IUPACtert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC#C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC2(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BFN2O4/c1-9-17-15-28(16-25(12-13-25)29(17)21(30)31-22(2,3)4)18-10-11-19(20(27)14-18)26-32-23(5,6)24(7,8)33-26/h1,10-11,14,17H,12-13,15-16H2,2-8H3/t17-/m1/s1
InChIKeyCWYRJFPWNSOMOU-QGZVFWFLSA-N
MW456.37 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 172570030) has the molecular formula C25H34BFN2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID172570030
Molecular FormulaC25H34BFN2O4
Molecular Weight456.37 g/mol
Exact Mass456.26
IUPAC Nametert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC#C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC2(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BFN2O4/c1-9-17-15-28(16-25(12-13-25)29(17)21(30)31-22(2,3)4)18-10-11-19(20(27)14-18)26-32-23(5,6)24(7,8)33-26/h1,10-11,14,17H,12-13,15-16H2,2-8H3/t17-/m1/s1
InChIKeyCWYRJFPWNSOMOU-QGZVFWFLSA-N
XLogP3.72
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 178178923
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl N-[(4S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-4-yl]-N-methylcarbamate
CID 151571863
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 3-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 176731457
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
CID 70917959
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 172570030) is tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is C#C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC2(CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is CWYRJFPWNSOMOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34BFN2O4/c1-9-17-15-28(16-25(12-13-25)29(17)21(30)31-22(2,3)4)18-10-11-19(20(27)14-18)26-32-23(5,6)24(7,8)33-26/h1,10-11,14,17H,12-13,15-16H2,2-8H3/t17-/m1/s1.
What are the key properties of tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 456.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-ethynyl-7-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 172570030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).