[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate

C12H19F2N3O3 — CID 90359957

IUPAC[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate
SMILESCC[C@H](CC1OC(F)C(F)C(N=[N+]=[N-])C1C)OC(C)=O
InChIInChI=1S/C12H19F2N3O3/c1-4-8(19-7(3)18)5-9-6(2)11(16-17-15)10(13)12(14)20-9/h6,8-12H,4-5H2,1-3H3/t6?,8-,9?,10?,11?,12?/m1/s1
InChIKeyZJOYAWXAGPWMJT-TVAWKSBLSA-N
MW291.30 g/mol
LogP3.07
Rot. Bonds5

About [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate

[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate (PubChem CID 90359957) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate
PubChem CID90359957
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate
SMILESCC[C@H](CC1OC(F)C(F)C(N=[N+]=[N-])C1C)OC(C)=O
InChIInChI=1S/C12H19F2N3O3/c1-4-8(19-7(3)18)5-9-6(2)11(16-17-15)10(13)12(14)20-9/h6,8-12H,4-5H2,1-3H3/t6?,8-,9?,10?,11?,12?/m1/s1
InChIKeyZJOYAWXAGPWMJT-TVAWKSBLSA-N
XLogP3.07
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 123363740
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate
CID 10970485
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
CID 174153753
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate
CID 158144644
1-trimethylsilylbutan-2-yl acetate
CID 20661380

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate?
The IUPAC name of [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate (CID 90359957) is [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate is CC[C@H](CC1OC(F)C(F)C(N=[N+]=[N-])C1C)OC(C)=O.
What is the InChIKey of [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate?
The InChIKey is ZJOYAWXAGPWMJT-TVAWKSBLSA-N. The full InChI is InChI=1S/C12H19F2N3O3/c1-4-8(19-7(3)18)5-9-6(2)11(16-17-15)10(13)12(14)20-9/h6,8-12H,4-5H2,1-3H3/t6?,8-,9?,10?,11?,12?/m1/s1.
What are the key properties of [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate?
[(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate has a molecular weight of 291.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-azido-5,6-difluoro-3-methyloxan-2-yl)butan-2-yl] acetate is sourced from PubChem (CID 90359957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).