methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate

C14H20F2N4O8 — CID 118287440

IUPACmethyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(N)C(N=[N+]=[N-])C1F
InChIInChI=1S/C14H20F2N4O8/c1-5(22)26-7(4-21)10(27-6(2)23)11-8(17)9(19-20-18)12(15)14(16,28-11)13(24)25-3/h7-12,21H,4,17H2,1-3H3/t7-,8?,9?,10-,11?,12?,14?/m1/s1
InChIKeyBUVAHUOABDWGEQ-OJUGJLEXSA-N
MW410.33 g/mol
LogP-0.58
Rot. Bonds7

About methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate

methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate (PubChem CID 118287440) has the molecular formula C14H20F2N4O8 and a molecular weight of 410.33 g/mol. Its IUPAC name is methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
PubChem CID118287440
Molecular FormulaC14H20F2N4O8
Molecular Weight410.33 g/mol
Exact Mass410.12
IUPAC Namemethyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(N)C(N=[N+]=[N-])C1F
InChIInChI=1S/C14H20F2N4O8/c1-5(22)26-7(4-21)10(27-6(2)23)11-8(17)9(19-20-18)12(15)14(16,28-11)13(24)25-3/h7-12,21H,4,17H2,1-3H3/t7-,8?,9?,10-,11?,12?,14?/m1/s1
InChIKeyBUVAHUOABDWGEQ-OJUGJLEXSA-N
XLogP-0.58
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate with MolForge

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Related Compounds

methyl 5-amino-4-azido-6-(1,2-diacetyloxy-3-hydroxypropyl)-2,3-difluorooxane-2-carboxylate
CID 118136143
sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
CID 158129390
methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
CID 118928142
methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
CID 118303373
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
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
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate
CID 157201381
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101362491
ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118928137
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
methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118933949

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The IUPAC name of methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate (CID 118287440) is methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate is COC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(N)C(N=[N+]=[N-])C1F.
What is the InChIKey of methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The InChIKey is BUVAHUOABDWGEQ-OJUGJLEXSA-N. The full InChI is InChI=1S/C14H20F2N4O8/c1-5(22)26-7(4-21)10(27-6(2)23)11-8(17)9(19-20-18)12(15)14(16,28-11)13(24)25-3/h7-12,21H,4,17H2,1-3H3/t7-,8?,9?,10-,11?,12?,14?/m1/s1.
What are the key properties of methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate?
methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate has a molecular weight of 410.33 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate is sourced from PubChem (CID 118287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).