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

C21H32BNO4 — CID 155978461

IUPACtert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(B2OC(C)(C)C(C)(C)O2)C(c2ccccc2)C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3
InChIKeyLUHYBBAVLIOPFP-UHFFFAOYSA-N
MW373.30 g/mol
LogP4.48
Rot. Bonds2

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

tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 155978461) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
PubChem CID155978461
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Nametert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(B2OC(C)(C)C(C)(C)O2)C(c2ccccc2)C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3
InChIKeyLUHYBBAVLIOPFP-UHFFFAOYSA-N
XLogP4.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate (CID 155978461) is tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(B2OC(C)(C)C(C)(C)O2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LUHYBBAVLIOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-13-16(15-11-9-8-10-12-15)17(14-23)22-26-20(4,5)21(6,7)27-22/h8-12,16-17H,13-14H2,1-7H3.
What are the key properties of tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 373.30 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155978461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).