1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one

C12H19F2N3O5 — CID 158259932

IUPAC1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@](C)(F)C(F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H19F2N3O5/c1-5(19)3-6-8(16-17-15)11(13)12(2,14)22-10(6)9(21)7(20)4-18/h6-11,18,20-21H,3-4H2,1-2H3/t6-,7-,8+,9-,10?,11?,12+/m1/s1
InChIKeyCNQGMDOVZBQITM-IUDAXFNGSA-N
MW323.30 g/mol
LogP0.40
Rot. Bonds6

About 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one

1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one (PubChem CID 158259932) has the molecular formula C12H19F2N3O5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one
PubChem CID158259932
Molecular FormulaC12H19F2N3O5
Molecular Weight323.30 g/mol
Exact Mass323.13
IUPAC Name1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@](C)(F)C(F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H19F2N3O5/c1-5(19)3-6-8(16-17-15)11(13)12(2,14)22-10(6)9(21)7(20)4-18/h6-11,18,20-21H,3-4H2,1-2H3/t6-,7-,8+,9-,10?,11?,12+/m1/s1
InChIKeyCNQGMDOVZBQITM-IUDAXFNGSA-N
XLogP0.40
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Related Compounds

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
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134973404
methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118287440
(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
CID 146794377
methyl 5-amino-4-azido-6-(1,2-diacetyloxy-3-hydroxypropyl)-2,3-difluorooxane-2-carboxylate
CID 118136143
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
(2R,4R,5R)-2,4-dihydroxy-5-(3-hydroxy-2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2,4-dihydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160705303
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158911537
methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10853956
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 158911536
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one (CID 158259932) is 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one is CC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@](C)(F)C(F)[C@H]1N=[N+]=[N-].
What is the InChIKey of 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one?
The InChIKey is CNQGMDOVZBQITM-IUDAXFNGSA-N. The full InChI is InChI=1S/C12H19F2N3O5/c1-5(19)3-6-8(16-17-15)11(13)12(2,14)22-10(6)9(21)7(20)4-18/h6-11,18,20-21H,3-4H2,1-2H3/t6-,7-,8+,9-,10?,11?,12+/m1/s1.
What are the key properties of 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one?
1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one has a molecular weight of 323.30 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one is sourced from PubChem (CID 158259932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).