[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid

C18H26BN3O4 — CID 70831308

IUPAC[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C1CN=C(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C18H26BN3O4/c1-18(2,3)26-17(23)22-10-4-5-15(22)14-11-20-16(21-14)12-6-8-13(9-7-12)19(24)25/h6-9,14-15,24-25H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyMAJXNLWWUKYTDT-UHFFFAOYSA-N
MW359.24 g/mol
LogP0.48
Rot. Bonds3

About [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid

[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid (PubChem CID 70831308) has the molecular formula C18H26BN3O4 and a molecular weight of 359.24 g/mol. Its IUPAC name is [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid
PubChem CID70831308
Molecular FormulaC18H26BN3O4
Molecular Weight359.24 g/mol
Exact Mass359.20
IUPAC Name[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C1CN=C(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C18H26BN3O4/c1-18(2,3)26-17(23)22-10-4-5-15(22)14-11-20-16(21-14)12-6-8-13(9-7-12)19(24)25/h6-9,14-15,24-25H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyMAJXNLWWUKYTDT-UHFFFAOYSA-N
XLogP0.48
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid (CID 70831308) is [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCCC1C1CN=C(c2ccc(B(O)O)cc2)N1.
What is the InChIKey of [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid?
The InChIKey is MAJXNLWWUKYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O4/c1-18(2,3)26-17(23)22-10-4-5-15(22)14-11-20-16(21-14)12-6-8-13(9-7-12)19(24)25/h6-9,14-15,24-25H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid?
[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid has a molecular weight of 359.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 70831308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).