[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C23H29BFN3O6 — CID 174030979

IUPAC[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)C(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)C[C@H]3B(O)O)NC1=O)C2
InChIInChI=1S/C23H29BFN3O6/c1-12(2)21(30)16-5-3-4-13-9-27(11-17(13)16)20(29)7-14-6-18(26-22(14)31)23(32)28-10-15(25)8-19(28)24(33)34/h3-5,12,14-15,18-19,33-34H,6-11H2,1-2H3,(H,26,31)/t14-,15?,18-,19-/m0/s1
InChIKeyXEWKUYPPBQFHAO-ZIODWWTISA-N
MW473.31 g/mol
LogP0.21
Rot. Bonds6

About [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 174030979) has the molecular formula C23H29BFN3O6 and a molecular weight of 473.31 g/mol. Its IUPAC name is [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID174030979
Molecular FormulaC23H29BFN3O6
Molecular Weight473.31 g/mol
Exact Mass473.21
IUPAC Name[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)C(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)C[C@H]3B(O)O)NC1=O)C2
InChIInChI=1S/C23H29BFN3O6/c1-12(2)21(30)16-5-3-4-13-9-27(11-17(13)16)20(29)7-14-6-18(26-22(14)31)23(32)28-10-15(25)8-19(28)24(33)34/h3-5,12,14-15,18-19,33-34H,6-11H2,1-2H3,(H,26,31)/t14-,15?,18-,19-/m0/s1
InChIKeyXEWKUYPPBQFHAO-ZIODWWTISA-N
XLogP0.21
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 50.21
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 [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 174030979) is [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is CC(C)C(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)C[C@H]3B(O)O)NC1=O)C2.
What is the InChIKey of [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is XEWKUYPPBQFHAO-ZIODWWTISA-N. The full InChI is InChI=1S/C23H29BFN3O6/c1-12(2)21(30)16-5-3-4-13-9-27(11-17(13)16)20(29)7-14-6-18(26-22(14)31)23(32)28-10-15(25)8-19(28)24(33)34/h3-5,12,14-15,18-19,33-34H,6-11H2,1-2H3,(H,26,31)/t14-,15?,18-,19-/m0/s1.
What are the key properties of [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 473.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 174030979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).