(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

C11H17F2NO7 — CID 71726236

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1
InChIKeyPRVRMQAFLBOHCL-GEFXCWNQSA-N
MW313.25 g/mol
LogP-1.92
Rot. Bonds4

About (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71726236) has the molecular formula C11H17F2NO7 and a molecular weight of 313.25 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
PubChem CID71726236
Molecular FormulaC11H17F2NO7
Molecular Weight313.25 g/mol
Exact Mass313.10
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1
InChIKeyPRVRMQAFLBOHCL-GEFXCWNQSA-N
XLogP-1.92
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (CID 71726236) is (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is PRVRMQAFLBOHCL-GEFXCWNQSA-N. The full InChI is InChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 313.25 g/mol, XLogP of -1.92, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71726236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).