[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid

C11H15BN2O3 — CID 68892192

IUPAC[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid
SMILESO=C(NN1CCCC1)c1ccc(B(O)O)cc1
InChIInChI=1S/C11H15BN2O3/c15-11(13-14-7-1-2-8-14)9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,1-2,7-8H2,(H,13,15)
InChIKeyYVBGMRYDCOWLMX-UHFFFAOYSA-N
MW234.06 g/mol
LogP-0.89
Rot. Bonds3

About [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid

[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid (PubChem CID 68892192) has the molecular formula C11H15BN2O3 and a molecular weight of 234.06 g/mol. Its IUPAC name is [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid
PubChem CID68892192
Molecular FormulaC11H15BN2O3
Molecular Weight234.06 g/mol
Exact Mass234.12
IUPAC Name[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid
SMILESO=C(NN1CCCC1)c1ccc(B(O)O)cc1
InChIInChI=1S/C11H15BN2O3/c15-11(13-14-7-1-2-8-14)9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,1-2,7-8H2,(H,13,15)
InChIKeyYVBGMRYDCOWLMX-UHFFFAOYSA-N
XLogP-0.89
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid
CID 160607386
4-(3-aminoprop-1-ynyl)-N-piperidin-1-ylbenzamide
CID 83022536
3-hydroxy-4-methyl-N-piperidin-1-ylbenzamide
CID 115279771
[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid
CID 140843225
3-fluoro-4-methyl-N-piperidin-1-ylbenzamide
CID 9083904
3-chloro-N-pyrrolidin-1-ylbenzamide
CID 54164805
4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
CID 83023034
N-[4-(piperidin-1-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9272074
2,6-dichloro-N-piperidin-1-ylpyridine-4-carboxamide
CID 2781660
N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
CID 2743593
4-hydrazinyl-N-morpholin-4-ylbenzamide
CID 83025076
N-piperidin-1-yl-3H-benzimidazole-5-carboxamide
CID 69436503

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid (CID 68892192) is [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid is O=C(NN1CCCC1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid?
The InChIKey is YVBGMRYDCOWLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O3/c15-11(13-14-7-1-2-8-14)9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,1-2,7-8H2,(H,13,15).
What are the key properties of [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid?
[4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid has a molecular weight of 234.06 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidin-1-ylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 68892192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).