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

C18H25BFN3O4 — CID 70956814

IUPAC[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NCC(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C18H25BFN3O4/c1-18(2,3)27-17(24)23-10-13(20)8-15(23)16-21-9-14(22-16)11-4-6-12(7-5-11)19(25)26/h4-7,13-15,25-26H,8-10H2,1-3H3,(H,21,22)/t13-,14?,15-/m0/s1
InChIKeyFCLMPGASTZHNRF-LWEDLAQUSA-N
MW377.23 g/mol
LogP0.76
Rot. Bonds3

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

[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid (PubChem CID 70956814) has the molecular formula C18H25BFN3O4 and a molecular weight of 377.23 g/mol. Its IUPAC name is [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
PubChem CID70956814
Molecular FormulaC18H25BFN3O4
Molecular Weight377.23 g/mol
Exact Mass377.19
IUPAC Name[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NCC(c2ccc(B(O)O)cc2)N1
InChIInChI=1S/C18H25BFN3O4/c1-18(2,3)27-17(24)23-10-13(20)8-15(23)16-21-9-14(22-16)11-4-6-12(7-5-11)19(25)26/h4-7,13-15,25-26H,8-10H2,1-3H3,(H,21,22)/t13-,14?,15-/m0/s1
InChIKeyFCLMPGASTZHNRF-LWEDLAQUSA-N
XLogP0.76
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 50.76
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-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid?
The IUPAC name of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid (CID 70956814) is [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NCC(c2ccc(B(O)O)cc2)N1.
What is the InChIKey of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid?
The InChIKey is FCLMPGASTZHNRF-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H25BFN3O4/c1-18(2,3)27-17(24)23-10-13(20)8-15(23)16-21-9-14(22-16)11-4-6-12(7-5-11)19(25)26/h4-7,13-15,25-26H,8-10H2,1-3H3,(H,21,22)/t13-,14?,15-/m0/s1.
What are the key properties of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid?
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid has a molecular weight of 377.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid is sourced from PubChem (CID 70956814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).