tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C24H36BN3O4 — CID 70879702

IUPACtert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)N1
InChIInChI=1S/C24H36BN3O4/c1-22(2,3)30-21(29)28-13-9-12-19(28)20-26-15-18(27-20)16-10-8-11-17(14-16)25-31-23(4,5)24(6,7)32-25/h8,10-11,14,18-19H,9,12-13,15H2,1-7H3,(H,26,27)/t18?,19-/m0/s1
InChIKeyFNFVGYKWQDZGEU-GGYWPGCISA-N
MW441.38 g/mol
LogP3.43
Rot. Bonds3

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

tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70879702) has the molecular formula C24H36BN3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70879702
Molecular FormulaC24H36BN3O4
Molecular Weight441.38 g/mol
Exact Mass441.28
IUPAC Nametert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)N1
InChIInChI=1S/C24H36BN3O4/c1-22(2,3)30-21(29)28-13-9-12-19(28)20-26-15-18(27-20)16-10-8-11-17(14-16)25-31-23(4,5)24(6,7)32-25/h8,10-11,14,18-19H,9,12-13,15H2,1-7H3,(H,26,27)/t18?,19-/m0/s1
InChIKeyFNFVGYKWQDZGEU-GGYWPGCISA-N
XLogP3.43
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70879702) is tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FNFVGYKWQDZGEU-GGYWPGCISA-N. The full InChI is InChI=1S/C24H36BN3O4/c1-22(2,3)30-21(29)28-13-9-12-19(28)20-26-15-18(27-20)16-10-8-11-17(14-16)25-31-23(4,5)24(6,7)32-25/h8,10-11,14,18-19H,9,12-13,15H2,1-7H3,(H,26,27)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 441.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70879702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).