[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

C15H24BNO4 — CID 11514830

IUPAC[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC[C@@H]1CC[C@@H](COC)N1Cc1ccccc1B(O)O
InChIInChI=1S/C15H24BNO4/c1-20-10-13-7-8-14(11-21-2)17(13)9-12-5-3-4-6-15(12)16(18)19/h3-6,13-14,18-19H,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXRGLTKKKHODKAQ-KBPBESRZSA-N
MW293.17 g/mol
LogP-0.01
Rot. Bonds7

About [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 11514830) has the molecular formula C15H24BNO4 and a molecular weight of 293.17 g/mol. Its IUPAC name is [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID11514830
Molecular FormulaC15H24BNO4
Molecular Weight293.17 g/mol
Exact Mass293.18
IUPAC Name[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOC[C@@H]1CC[C@@H](COC)N1Cc1ccccc1B(O)O
InChIInChI=1S/C15H24BNO4/c1-20-10-13-7-8-14(11-21-2)17(13)9-12-5-3-4-6-15(12)16(18)19/h3-6,13-14,18-19H,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXRGLTKKKHODKAQ-KBPBESRZSA-N
XLogP-0.01
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-benzylpyrrolidin-2-yl]methanol
CID 719760
2-(1-Benzylpyrrolidin-2-yl)propan-2-ol
CID 22278632
Oxazolidine, 3-(1-phenylbutyl)-, hydrochloride
CID 3056418
(1-Benzylpyrrolidin-2-yl)methanol
CID 562951
(S)-2-(1-benzylpyrrolidin-2-yl)propan-2-ol
CID 10554200
(1-Benzyl-2-methylpyrrolidin-2-yl)methanol
CID 56795638
((2S,4S)-1-Benzyl-4-fluoropyrrolidin-2-YL)methanol
CID 118116511
[(2R,4S)-1-benzyl-4-fluoropyrrolidin-2-yl]methanol
CID 132282624
[1-[(3-Methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 2845227
[(2S)-1-(4-methylbenzyl)-2-pyrrolidinyl]methanol
CID 40427974
(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 46199127
(cis-1-Benzylpyrrolidine-2,5-diyl)dimethanol
CID 57755381

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 11514830) is [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is COC[C@@H]1CC[C@@H](COC)N1Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is XRGLTKKKHODKAQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24BNO4/c1-20-10-13-7-8-14(11-21-2)17(13)9-12-5-3-4-6-15(12)16(18)19/h3-6,13-14,18-19H,7-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
[2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 293.17 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 11514830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).