[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid

C15H21BBrNO3 — CID 59676729

IUPAC[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1B(C)O
InChIInChI=1S/C15H21BBrNO3/c1-3-21-14(19)15(9-4-10-18(15)16(2)20)11-12-5-7-13(17)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3
InChIKeyOZAFAGBBUAHBPI-UHFFFAOYSA-N
MW354.05 g/mol
LogP2.50
Rot. Bonds5

About [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid

[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 59676729) has the molecular formula C15H21BBrNO3 and a molecular weight of 354.05 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
PubChem CID59676729
Molecular FormulaC15H21BBrNO3
Molecular Weight354.05 g/mol
Exact Mass353.08
IUPAC Name[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1B(C)O
InChIInChI=1S/C15H21BBrNO3/c1-3-21-14(19)15(9-4-10-18(15)16(2)20)11-12-5-7-13(17)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3
InChIKeyOZAFAGBBUAHBPI-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.05
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 20786311
methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
CID 116929677
benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 46884615
2-(2-benzyl-1-methylpyrrolidine-2-carbonyl)oxyacetic acid
CID 67819839
diethyl 2-[4-[(4-bromophenyl)methyl]oxan-4-yl]propanedioate
CID 66688412
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 167107798
ethyl 1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 142527026
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033557

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid (CID 59676729) is [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid is CCOC(=O)C1(Cc2ccc(Br)cc2)CCCN1B(C)O.
What is the InChIKey of [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is OZAFAGBBUAHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BBrNO3/c1-3-21-14(19)15(9-4-10-18(15)16(2)20)11-12-5-7-13(17)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3.
What are the key properties of [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
[2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 354.05 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methyl]-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59676729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).