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

C24H36BN3O5 — CID 70879691

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1
InChIInChI=1S/C24H36BN3O5/c1-22(2,3)31-21(30)28-14-17(29)12-19(28)20-26-13-18(27-20)15-8-10-16(11-9-15)25-32-23(4,5)24(6,7)33-25/h8-11,17-19,29H,12-14H2,1-7H3,(H,26,27)/t17-,18?,19-/m0/s1
InChIKeyVWHMJJIHBJTCJA-JVUMBYKBSA-N
MW457.38 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70879691) has the molecular formula C24H36BN3O5 and a molecular weight of 457.38 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70879691
Molecular FormulaC24H36BN3O5
Molecular Weight457.38 g/mol
Exact Mass457.27
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1
InChIInChI=1S/C24H36BN3O5/c1-22(2,3)31-21(30)28-14-17(29)12-19(28)20-26-13-18(27-20)15-8-10-16(11-9-15)25-32-23(4,5)24(6,7)33-25/h8-11,17-19,29H,12-14H2,1-7H3,(H,26,27)/t17-,18?,19-/m0/s1
InChIKeyVWHMJJIHBJTCJA-JVUMBYKBSA-N
XLogP2.40
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70879691) is tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(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)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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 VWHMJJIHBJTCJA-JVUMBYKBSA-N. The full InChI is InChI=1S/C24H36BN3O5/c1-22(2,3)31-21(30)28-14-17(29)12-19(28)20-26-13-18(27-20)15-8-10-16(11-9-15)25-32-23(4,5)24(6,7)33-25/h8-11,17-19,29H,12-14H2,1-7H3,(H,26,27)/t17-,18?,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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,4S)-4-hydroxy-2-[5-[4-(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 457.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(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 70879691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).