(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol

C11H14BrNO4 — CID 674167

IUPAC(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14BrNO4/c12-6-1-3-7(4-2-6)13-11-10(16)9(15)8(5-14)17-11/h1-4,8-11,13-16H,5H2/t8-,9-,10-,11-/m1/s1
InChIKeyZRQCFZMEABNUFB-GWOFURMSSA-N
MW304.14 g/mol
LogP0.30
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 674167) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID674167
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14BrNO4/c12-6-1-3-7(4-2-6)13-11-10(16)9(15)8(5-14)17-11/h1-4,8-11,13-16H,5H2/t8-,9-,10-,11-/m1/s1
InChIKeyZRQCFZMEABNUFB-GWOFURMSSA-N
XLogP0.30
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
CID 131884369
CID 131884369

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol (CID 674167) is (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZRQCFZMEABNUFB-GWOFURMSSA-N. The full InChI is InChI=1S/C11H14BrNO4/c12-6-1-3-7(4-2-6)13-11-10(16)9(15)8(5-14)17-11/h1-4,8-11,13-16H,5H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 304.14 g/mol, XLogP of 0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 674167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).