[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

C14H20FNO6 — CID 134934722

IUPAC[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2[C@H](CF)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-10(6-15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12-,13-,14-/m1/s1
InChIKeyUDKAGNJZWMQJQM-ZRPXTJAYSA-N
MW317.31 g/mol
LogP0.21
Rot. Bonds4

About [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (PubChem CID 134934722) has the molecular formula C14H20FNO6 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
PubChem CID134934722
Molecular FormulaC14H20FNO6
Molecular Weight317.31 g/mol
Exact Mass317.13
IUPAC Name[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2[C@H](CF)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-10(6-15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12-,13-,14-/m1/s1
InChIKeyUDKAGNJZWMQJQM-ZRPXTJAYSA-N
XLogP0.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrolizine-1,2,7-triol, 3-(fluoromethyl)hexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545954
1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, 1,2,7-triacetate, 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545961
1H-Pyrrolizine-1,2,7-triol, 3-(diethylamino)methylhexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 165430162
tert-butyl (3R,3aR,6S,6aS)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807328
tert-butyl (3R,3aR,6S)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345089
3,7,7a-triepi-Casuarine pentaacetate
CID 139069223
Tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 72567282
[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 10958017
[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 11292922
[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 11428271
[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetra(butanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl butanoate
CID 11642514
[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 11708540

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The IUPAC name of [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (CID 134934722) is [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.
What is the SMILES notation for [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The canonical SMILES for [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is CC(=O)OC1CCN2[C@H](CF)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The InChIKey is UDKAGNJZWMQJQM-ZRPXTJAYSA-N. The full InChI is InChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-10(6-15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12-,13-,14-/m1/s1.
What are the key properties of [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate has a molecular weight of 317.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is sourced from PubChem (CID 134934722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).