[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid

C11H13BN4O3 — CID 168658361

IUPAC[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(B(O)O)c2)C1
InChIInChI=1S/C11H13BN4O3/c13-15-14-6-8-4-11(17)16(7-8)10-3-1-2-9(5-10)12(18)19/h1-3,5,8,18-19H,4,6-7H2
InChIKeySDUCKZHNSGYLCA-UHFFFAOYSA-N
MW260.06 g/mol
LogP0.03
Rot. Bonds4

About [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid

[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid (PubChem CID 168658361) has the molecular formula C11H13BN4O3 and a molecular weight of 260.06 g/mol. Its IUPAC name is [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
PubChem CID168658361
Molecular FormulaC11H13BN4O3
Molecular Weight260.06 g/mol
Exact Mass260.11
IUPAC Name[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(B(O)O)c2)C1
InChIInChI=1S/C11H13BN4O3/c13-15-14-6-8-4-11(17)16(7-8)10-3-1-2-9(5-10)12(18)19/h1-3,5,8,18-19H,4,6-7H2
InChIKeySDUCKZHNSGYLCA-UHFFFAOYSA-N
XLogP0.03
TPSA109.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152
4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168658431
4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658386
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898

Frequently Asked Questions

What is the IUPAC name of [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid?
The IUPAC name of [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid (CID 168658361) is [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid?
The canonical SMILES for [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid is [N-]=[N+]=NCC1CC(=O)N(c2cccc(B(O)O)c2)C1.
What is the InChIKey of [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid?
The InChIKey is SDUCKZHNSGYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN4O3/c13-15-14-6-8-4-11(17)16(7-8)10-3-1-2-9(5-10)12(18)19/h1-3,5,8,18-19H,4,6-7H2.
What are the key properties of [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid?
[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid has a molecular weight of 260.06 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid is sourced from PubChem (CID 168658361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).