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

C24H34BN3O5 — CID 142572825

IUPACtert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1
InChIInChI=1S/C24H34BN3O5/c1-22(2,3)31-21(30)28-14-8-9-17(28)19-26-18(20(29)27-19)15-10-12-16(13-11-15)25-32-23(4,5)24(6,7)33-25/h10-13,17-18H,8-9,14H2,1-7H3,(H,26,27,29)
InChIKeyNHEMQNSOUBKKEE-UHFFFAOYSA-N
MW455.36 g/mol
LogP2.95
Rot. Bonds3

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

tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 142572825) has the molecular formula C24H34BN3O5 and a molecular weight of 455.36 g/mol. Its IUPAC name is tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID142572825
Molecular FormulaC24H34BN3O5
Molecular Weight455.36 g/mol
Exact Mass455.26
IUPAC Nametert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1
InChIInChI=1S/C24H34BN3O5/c1-22(2,3)31-21(30)28-14-8-9-17(28)19-26-18(20(29)27-19)15-10-12-16(13-11-15)25-32-23(4,5)24(6,7)33-25/h10-13,17-18H,8-9,14H2,1-7H3,(H,26,27,29)
InChIKeyNHEMQNSOUBKKEE-UHFFFAOYSA-N
XLogP2.95
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 172644306
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;methane;molecular hydrogen
CID 145269688
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 131617642
2,5-bis(4-bromophenyl)-1-deuteriopyrrolidine;tert-butyl 2-[5-[4-[1-deuterio-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-deuterio-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine;methane
CID 158074372
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 76758592
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (CID 142572825) is tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1=NC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1.
What is the InChIKey of tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NHEMQNSOUBKKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BN3O5/c1-22(2,3)31-21(30)28-14-8-9-17(28)19-26-18(20(29)27-19)15-10-12-16(13-11-15)25-32-23(4,5)24(6,7)33-25/h10-13,17-18H,8-9,14H2,1-7H3,(H,26,27,29).
What are the key properties of tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 455.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142572825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).