[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid

C11H16BNO5 — CID 10729527

IUPAC[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid
SMILESOC[C@H]1OC(Nc2ccccc2B(O)O)C[C@@H]1O
InChIInChI=1S/C11H16BNO5/c14-6-10-9(15)5-11(18-10)13-8-4-2-1-3-7(8)12(16)17/h1-4,9-11,13-17H,5-6H2/t9-,10+,11?/m0/s1
InChIKeyPHUFGGRGFXJWIG-MTULOOOASA-N
MW253.06 g/mol
LogP-1.75
Rot. Bonds4

About [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid

[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid (PubChem CID 10729527) has the molecular formula C11H16BNO5 and a molecular weight of 253.06 g/mol. Its IUPAC name is [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid
PubChem CID10729527
Molecular FormulaC11H16BNO5
Molecular Weight253.06 g/mol
Exact Mass253.11
IUPAC Name[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid
SMILESOC[C@H]1OC(Nc2ccccc2B(O)O)C[C@@H]1O
InChIInChI=1S/C11H16BNO5/c14-6-10-9(15)5-11(18-10)13-8-4-2-1-3-7(8)12(16)17/h1-4,9-11,13-17H,5-6H2/t9-,10+,11?/m0/s1
InChIKeyPHUFGGRGFXJWIG-MTULOOOASA-N
XLogP-1.75
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-anilino-2-(hydroxymethyl)oxolan-3-ol
CID 1126499
(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
CID 98246477
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydrobenzimidazol-2-ol
CID 174006603
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 163726855
(2R,3R,5R)-2-(hydroxymethyl)-5-(4-phenyldiazenylphenyl)oxolan-3-ol
CID 59119138
(3R,5R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 174024474
(2R,3S)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 66870779

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid?
The IUPAC name of [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid (CID 10729527) is [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid?
The canonical SMILES for [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid is OC[C@H]1OC(Nc2ccccc2B(O)O)C[C@@H]1O.
What is the InChIKey of [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid?
The InChIKey is PHUFGGRGFXJWIG-MTULOOOASA-N. The full InChI is InChI=1S/C11H16BNO5/c14-6-10-9(15)5-11(18-10)13-8-4-2-1-3-7(8)12(16)17/h1-4,9-11,13-17H,5-6H2/t9-,10+,11?/m0/s1.
What are the key properties of [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid?
[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid has a molecular weight of 253.06 g/mol, XLogP of -1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 10729527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).