[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid

C17H20BNO2 — CID 99774751

IUPAC[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc([C@@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C17H20BNO2/c20-18(21)16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17,20-21H,4-5,12-13H2/t17-/m1/s1
InChIKeyLQUWHFOJIGKLIX-QGZVFWFLSA-N
MW281.16 g/mol
LogP1.55
Rot. Bonds4

About [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid

[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 99774751) has the molecular formula C17H20BNO2 and a molecular weight of 281.16 g/mol. Its IUPAC name is [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid
PubChem CID99774751
Molecular FormulaC17H20BNO2
Molecular Weight281.16 g/mol
Exact Mass281.16
IUPAC Name[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc([C@@H](c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C17H20BNO2/c20-18(21)16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17,20-21H,4-5,12-13H2/t17-/m1/s1
InChIKeyLQUWHFOJIGKLIX-QGZVFWFLSA-N
XLogP1.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
[4-[(R)-hydroxy(phenyl)methyl]phenyl]boronic acid
CID 99773321
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]piperidine
CID 140569426
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-methylpiperazine
CID 6726
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-[4,5-dihydro-1H-imidazol-2-yl(phenyl)methyl]piperidine
CID 82023612
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid (CID 99774751) is [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid is OB(O)c1ccc([C@@H](c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is LQUWHFOJIGKLIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20BNO2/c20-18(21)16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17,20-21H,4-5,12-13H2/t17-/m1/s1.
What are the key properties of [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid?
[4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 281.16 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-phenyl(pyrrolidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 99774751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).