(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid

C12H12FNO5 — CID 102945341

IUPAC(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1ccc(O)c(F)c1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H12FNO5/c13-7-5-6(1-2-8(7)15)14-11(16)9-3-4-10(19-9)12(17)18/h1-2,5,9-10,15H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyBWUWGSADIOPIFF-VHSXEESVSA-N
MW269.23 g/mol
LogP1.10
Rot. Bonds3

About (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945341) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945341
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1ccc(O)c(F)c1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H12FNO5/c13-7-5-6(1-2-8(7)15)14-11(16)9-3-4-10(19-9)12(17)18/h1-2,5,9-10,15H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyBWUWGSADIOPIFF-VHSXEESVSA-N
XLogP1.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxyphenyl)tetrahydro-2-furancarboxamide
CID 2977397
N-(4-hydroxyphenyl)-2-(2-methoxyethoxy)acetamide
CID 56669882
3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 44282298
(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 44335032
(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 44335443
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 44354542
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 44354648
(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxy-N-(4-hydroxyphenyl)oxane-2-carboxamide
CID 118719314
Ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate
CID 148681218
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2S)-oxolane-2-carboxylate
CID 8175904
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-oxolane-2-carboxylate
CID 8175905
N-(2-fluoro-6-hydroxyphenyl)oxolane-2-carboxamide
CID 60332516

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945341) is (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid is O=C(Nc1ccc(O)c(F)c1)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is BWUWGSADIOPIFF-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-7-5-6(1-2-8(7)15)14-11(16)9-3-4-10(19-9)12(17)18/h1-2,5,9-10,15H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 269.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).