[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

C13H20BNO3 — CID 71150761

IUPAC[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC[C@H]1CCCN1Cc1ccccc1B(O)O
InChIInChI=1S/C13H20BNO3/c1-18-10-12-6-4-8-15(12)9-11-5-2-3-7-13(11)14(16)17/h2-3,5,7,12,16-17H,4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyVGUADOPWZNJDCI-GFCCVEGCSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds5

About [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 71150761) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID71150761
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC[C@H]1CCCN1Cc1ccccc1B(O)O
InChIInChI=1S/C13H20BNO3/c1-18-10-12-6-4-8-15(12)9-11-5-2-3-7-13(11)14(16)17/h2-3,5,7,12,16-17H,4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyVGUADOPWZNJDCI-GFCCVEGCSA-N
XLogP-0.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
7-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2,3-dimethyl-1H-indole
CID 156608116
1-[(3-fluorophenyl)methyl]-2-(methoxymethyl)piperidine
CID 136545800
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
4-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70764780
4-[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 78084914
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367
(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
(2R)-2-(methoxymethyl)-1-(methylsulfanylmethyl)pyrrolidine
CID 134386635
1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100626141
2-(bromomethyl)-1-[(2-methylphenyl)methyl]pyrrolidine
CID 80668518
2-(chloromethyl)-1-[(2-methylphenyl)methyl]pyrrolidine
CID 63387327

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 71150761) is [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is COC[C@H]1CCCN1Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is VGUADOPWZNJDCI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-18-10-12-6-4-8-15(12)9-11-5-2-3-7-13(11)14(16)17/h2-3,5,7,12,16-17H,4,6,8-10H2,1H3/t12-/m1/s1.
What are the key properties of [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 71150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).