tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C25H33BN4O5 — CID 70640752

IUPACtert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3ncoc23)[nH]1
InChIInChI=1S/C25H33BN4O5/c1-23(2,3)33-22(31)30-12-8-9-18(30)21-27-13-17(29-21)15-10-11-16(19-20(15)32-14-28-19)26-34-24(4,5)25(6,7)35-26/h10-11,13-14,18H,8-9,12H2,1-7H3,(H,27,29)/t18-/m0/s1
InChIKeyPJVSAMSREDKLRA-SFHVURJKSA-N
MW480.37 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70640752) has the molecular formula C25H33BN4O5 and a molecular weight of 480.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70640752
Molecular FormulaC25H33BN4O5
Molecular Weight480.37 g/mol
Exact Mass480.25
IUPAC Nametert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3ncoc23)[nH]1
InChIInChI=1S/C25H33BN4O5/c1-23(2,3)33-22(31)30-12-8-9-18(30)21-27-13-17(29-21)15-10-11-16(19-20(15)32-14-28-19)26-34-24(4,5)25(6,7)35-26/h10-11,13-14,18H,8-9,12H2,1-7H3,(H,27,29)/t18-/m0/s1
InChIKeyPJVSAMSREDKLRA-SFHVURJKSA-N
XLogP4.59
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
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)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70640752) is tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3ncoc23)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PJVSAMSREDKLRA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33BN4O5/c1-23(2,3)33-22(31)30-12-8-9-18(30)21-27-13-17(29-21)15-10-11-16(19-20(15)32-14-28-19)26-34-24(4,5)25(6,7)35-26/h10-11,13-14,18H,8-9,12H2,1-7H3,(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70640752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).