(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C8H12FNO5 — CID 122366435

IUPAC(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1O[C@@H](CF)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C8H12FNO5/c9-1-4-5-7(13)6(12)3(2-11)10(5)8(14)15-4/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7-/m0/s1
InChIKeyZODLPIZHYRSTPZ-RRNSMKEASA-N
MW221.18 g/mol
LogP-1.76
Rot. Bonds2

About (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 122366435) has the molecular formula C8H12FNO5 and a molecular weight of 221.18 g/mol. Its IUPAC name is (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID122366435
Molecular FormulaC8H12FNO5
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1O[C@@H](CF)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C8H12FNO5/c9-1-4-5-7(13)6(12)3(2-11)10(5)8(14)15-4/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7-/m0/s1
InChIKeyZODLPIZHYRSTPZ-RRNSMKEASA-N
XLogP-1.76
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

(6S,7S,7aR)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 25209244
(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 68629408
(6R,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 89082579
(1R,2R,3R,6S,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171343375
(1R,2R,3R,6R,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171345019
(1R,2R,3R,6S,8R)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 171345588
(1R,2R,3R,7S,8S)-7-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 171351777
(1R,2R,3R,6S,7R,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171353934
(1R,2R,3R,6R,8R)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 171355341
(1R,2R,3R,6R,7R,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171356782
(5R,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 76322098
tert-butyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256945

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 122366435) is (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1O[C@@H](CF)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12.
What is the InChIKey of (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is ZODLPIZHYRSTPZ-RRNSMKEASA-N. The full InChI is InChI=1S/C8H12FNO5/c9-1-4-5-7(13)6(12)3(2-11)10(5)8(14)15-4/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7-/m0/s1.
What are the key properties of (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 221.18 g/mol, XLogP of -1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 122366435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).