tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate

C23H32BClFN3O5 — CID 170961507

IUPACtert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(B4OC(C)(C)C(C)(C)O4)c32)C1
InChIInChI=1S/C23H32BClFN3O5/c1-21(2,3)32-20(30)28-8-9-31-15(12-28)13-29-18-16(19(26)27-29)10-14(25)11-17(18)24-33-22(4,5)23(6,7)34-24/h10-11,15H,8-9,12-13H2,1-7H3/t15-/m0/s1
InChIKeyMQKPJMDYSSORIC-HNNXBMFYSA-N
MW495.79 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 170961507) has the molecular formula C23H32BClFN3O5 and a molecular weight of 495.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID170961507
Molecular FormulaC23H32BClFN3O5
Molecular Weight495.79 g/mol
Exact Mass495.21
IUPAC Nametert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(B4OC(C)(C)C(C)(C)O4)c32)C1
InChIInChI=1S/C23H32BClFN3O5/c1-21(2,3)32-20(30)28-8-9-31-15(12-28)13-29-18-16(19(26)27-29)10-14(25)11-17(18)24-33-22(4,5)23(6,7)34-24/h10-11,15H,8-9,12-13H2,1-7H3/t15-/m0/s1
InChIKeyMQKPJMDYSSORIC-HNNXBMFYSA-N
XLogP3.76
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 53.76
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 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961493
tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773376
tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
CID 170961643
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
CID 174211073
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
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 (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[(4-aminopyrazol-1-yl)methyl]morpholine-4-carboxylate
CID 118023184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate (CID 170961507) is tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(B4OC(C)(C)C(C)(C)O4)c32)C1.
What is the InChIKey of tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is MQKPJMDYSSORIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H32BClFN3O5/c1-21(2,3)32-20(30)28-8-9-31-15(12-28)13-29-18-16(19(26)27-29)10-14(25)11-17(18)24-33-22(4,5)23(6,7)34-24/h10-11,15H,8-9,12-13H2,1-7H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 495.79 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).