tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate

C21H32BNO5 — CID 124635561

IUPACtert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H32BNO5/c1-19(2,3)26-18(24)23-12-13-25-17(14-23)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17H,12-14H2,1-7H3/t17-/m1/s1
InChIKeyHZGAGXLTLIAHJH-QGZVFWFLSA-N
MW389.30 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate (PubChem CID 124635561) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
PubChem CID124635561
Molecular FormulaC21H32BNO5
Molecular Weight389.30 g/mol
Exact Mass389.24
IUPAC Nametert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H32BNO5/c1-19(2,3)26-18(24)23-12-13-25-17(14-23)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17H,12-14H2,1-7H3/t17-/m1/s1
InChIKeyHZGAGXLTLIAHJH-QGZVFWFLSA-N
XLogP3.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
CID 123673146
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
CID 174101454
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
CID 90054409
CID 90054409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate (CID 124635561) is tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate?
The InChIKey is HZGAGXLTLIAHJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-19(2,3)26-18(24)23-12-13-25-17(14-23)15-8-10-16(11-9-15)22-27-20(4,5)21(6,7)28-22/h8-11,17H,12-14H2,1-7H3/t17-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 124635561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).