[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid

C18H27BN2O4 — CID 140880192

IUPAC[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1
InChIInChI=1S/C18H27BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3/h4-7,15,24-25H,8-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyPZRIECGVFHLXQJ-HNNXBMFYSA-N
MW346.24 g/mol
LogP0.83
Rot. Bonds7

About [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid

[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 140880192) has the molecular formula C18H27BN2O4 and a molecular weight of 346.24 g/mol. Its IUPAC name is [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
PubChem CID140880192
Molecular FormulaC18H27BN2O4
Molecular Weight346.24 g/mol
Exact Mass346.21
IUPAC Name[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1
InChIInChI=1S/C18H27BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3/h4-7,15,24-25H,8-12H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyPZRIECGVFHLXQJ-HNNXBMFYSA-N
XLogP0.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 140880192) is [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is PZRIECGVFHLXQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3/h4-7,15,24-25H,8-12H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid?
[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 346.24 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 140880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).