methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C12H20F2N2O7 — CID 118736817

IUPACmethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F
InChIInChI=1S/C12H20F2N2O7/c1-4(18)16-7-6(15)10(13)12(14,11(21)22-2)23-9(7)8(20)5(19)3-17/h5-10,17,19-20H,3,15H2,1-2H3,(H,16,18)/t5-,6-,7-,8-,9-,10-,12-/m1/s1
InChIKeyCFKADAYOSOOANH-WYNIBRNHSA-N
MW342.30 g/mol
LogP-2.89
Rot. Bonds5

About methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 118736817) has the molecular formula C12H20F2N2O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID118736817
Molecular FormulaC12H20F2N2O7
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F
InChIInChI=1S/C12H20F2N2O7/c1-4(18)16-7-6(15)10(13)12(14,11(21)22-2)23-9(7)8(20)5(19)3-17/h5-10,17,19-20H,3,15H2,1-2H3,(H,16,18)/t5-,6-,7-,8-,9-,10-,12-/m1/s1
InChIKeyCFKADAYOSOOANH-WYNIBRNHSA-N
XLogP-2.89
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736942
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736922
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736945
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174895068
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 118736817) is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F.
What is the InChIKey of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is CFKADAYOSOOANH-WYNIBRNHSA-N. The full InChI is InChI=1S/C12H20F2N2O7/c1-4(18)16-7-6(15)10(13)12(14,11(21)22-2)23-9(7)8(20)5(19)3-17/h5-10,17,19-20H,3,15H2,1-2H3,(H,16,18)/t5-,6-,7-,8-,9-,10-,12-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 342.30 g/mol, XLogP of -2.89, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118736817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).