[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid

C12H15BN2O4 — CID 66853498

IUPAC[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid
SMILESNC(=O)C1CCCN1C(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H15BN2O4/c14-11(16)10-2-1-7-15(10)12(17)8-3-5-9(6-4-8)13(18)19/h3-6,10,18-19H,1-2,7H2,(H2,14,16)
InChIKeyACBHRLLUEGHBHX-UHFFFAOYSA-N
MW262.07 g/mol
LogP-1.54
Rot. Bonds3

About [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid

[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid (PubChem CID 66853498) has the molecular formula C12H15BN2O4 and a molecular weight of 262.07 g/mol. Its IUPAC name is [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid
PubChem CID66853498
Molecular FormulaC12H15BN2O4
Molecular Weight262.07 g/mol
Exact Mass262.11
IUPAC Name[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid
SMILESNC(=O)C1CCCN1C(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H15BN2O4/c14-11(16)10-2-1-7-15(10)12(17)8-3-5-9(6-4-8)13(18)19/h3-6,10,18-19H,1-2,7H2,(H2,14,16)
InChIKeyACBHRLLUEGHBHX-UHFFFAOYSA-N
XLogP-1.54
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 5-1.54
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

1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 43212216
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-(4-acetamidobenzoyl)pyrrolidine-2-carboxamide
CID 110473581
(2S)-1-[4-(4-methoxyphenoxy)benzoyl]pyrrolidine-2-carboxamide
CID 46986685
1-[4-(1,3-dithiolan-2-yl)benzoyl]piperidine-2-carboxamide
CID 112758779
1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 43120481
1-[4-(3,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 142087798
(2S)-1-[4-(3,4,5-trifluorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96510202
1-(6-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 63972948
1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
CID 107021942
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246

Frequently Asked Questions

What is the IUPAC name of [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid (CID 66853498) is [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid is NC(=O)C1CCCN1C(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid?
The InChIKey is ACBHRLLUEGHBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O4/c14-11(16)10-2-1-7-15(10)12(17)8-3-5-9(6-4-8)13(18)19/h3-6,10,18-19H,1-2,7H2,(H2,14,16).
What are the key properties of [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid?
[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid has a molecular weight of 262.07 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 66853498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).