[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C16H23FN2O7S — CID 123730407

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(NCCCF)=N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23FN2O7S/c1-8(20)23-7-11-13(24-9(2)21)14(25-10(3)22)12-15(26-11)27-16(19-12)18-6-4-5-17/h11-15H,4-7H2,1-3H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyNELPCORFURSIAA-KJWHEZOQSA-N
MW406.43 g/mol
LogP0.56
Rot. Bonds7

About [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 123730407) has the molecular formula C16H23FN2O7S and a molecular weight of 406.43 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID123730407
Molecular FormulaC16H23FN2O7S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(NCCCF)=N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23FN2O7S/c1-8(20)23-7-11-13(24-9(2)21)14(25-10(3)22)12-15(26-11)27-16(19-12)18-6-4-5-17/h11-15H,4-7H2,1-3H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyNELPCORFURSIAA-KJWHEZOQSA-N
XLogP0.56
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 132917110
[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 11189891
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;methane
CID 158999894
[6,7-diacetyloxy-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 72772902
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 123730407) is [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2SC(NCCCF)=N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is NELPCORFURSIAA-KJWHEZOQSA-N. The full InChI is InChI=1S/C16H23FN2O7S/c1-8(20)23-7-11-13(24-9(2)21)14(25-10(3)22)12-15(26-11)27-16(19-12)18-6-4-5-17/h11-15H,4-7H2,1-3H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 406.43 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 123730407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).