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

C21H32BNO5 — CID 140751856

IUPACtert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H32BNO5/c1-18(2,3)26-17(24)23-13-12-21(25,14-23)15-8-10-16(11-9-15)22-27-19(4,5)20(6,7)28-22/h8-11,25H,12-14H2,1-7H3
InChIKeyBUSWJDDWQQOGDB-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.81
Rot. Bonds2

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

tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 140751856) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID140751856
Molecular FormulaC21H32BNO5
Molecular Weight389.30 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C21H32BNO5/c1-18(2,3)26-17(24)23-13-12-21(25,14-23)15-8-10-16(11-9-15)22-27-19(4,5)20(6,7)28-22/h8-11,25H,12-14H2,1-7H3
InChIKeyBUSWJDDWQQOGDB-UHFFFAOYSA-N
XLogP2.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate (CID 140751856) is tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is BUSWJDDWQQOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-18(2,3)26-17(24)23-13-12-21(25,14-23)15-8-10-16(11-9-15)22-27-19(4,5)20(6,7)28-22/h8-11,25H,12-14H2,1-7H3.
What are the key properties of tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140751856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).