[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C19H25BFN3O5 — CID 153277855

IUPAC[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C19H25BFN3O5/c1-13(11-22)17(25)24-9-3-8-19(24,2)12-29-18(26)23-16(20(27)28)10-14-4-6-15(21)7-5-14/h4-7,13,16,27-28H,3,8-10,12H2,1-2H3,(H,23,26)/t13?,16-,19+/m0/s1
InChIKeyJCNSZSUCOSLGGH-MRJVUNAPSA-N
MW405.24 g/mol
LogP1.02
Rot. Bonds7

About [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 153277855) has the molecular formula C19H25BFN3O5 and a molecular weight of 405.24 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID153277855
Molecular FormulaC19H25BFN3O5
Molecular Weight405.24 g/mol
Exact Mass405.19
IUPAC Name[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C19H25BFN3O5/c1-13(11-22)17(25)24-9-3-8-19(24,2)12-29-18(26)23-16(20(27)28)10-14-4-6-15(21)7-5-14/h4-7,13,16,27-28H,3,8-10,12H2,1-2H3,(H,23,26)/t13?,16-,19+/m0/s1
InChIKeyJCNSZSUCOSLGGH-MRJVUNAPSA-N
XLogP1.02
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 51.02
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 [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 153277855) is [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is JCNSZSUCOSLGGH-MRJVUNAPSA-N. The full InChI is InChI=1S/C19H25BFN3O5/c1-13(11-22)17(25)24-9-3-8-19(24,2)12-29-18(26)23-16(20(27)28)10-14-4-6-15(21)7-5-14/h4-7,13,16,27-28H,3,8-10,12H2,1-2H3,(H,23,26)/t13?,16-,19+/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 405.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 153277855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).