(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol

C8H13F2NO4 — CID 171346542

IUPAC(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)C(F)(F)CN21
InChIInChI=1S/C8H13F2NO4/c9-8(10)2-11-3(1-12)5(13)6(14)4(11)7(8)15/h3-7,12-15H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
InChIKeySITWLQWCPGXKDE-BIVRFLNRSA-N
MW225.19 g/mol
LogP-2.24
Rot. Bonds1

About (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol

(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol (PubChem CID 171346542) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
PubChem CID171346542
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)C(F)(F)CN21
InChIInChI=1S/C8H13F2NO4/c9-8(10)2-11-3(1-12)5(13)6(14)4(11)7(8)15/h3-7,12-15H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
InChIKeySITWLQWCPGXKDE-BIVRFLNRSA-N
XLogP-2.24
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol?
The IUPAC name of (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol (CID 171346542) is (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol.
What is the SMILES notation for (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol?
The canonical SMILES for (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)C(F)(F)CN21.
What is the InChIKey of (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol?
The InChIKey is SITWLQWCPGXKDE-BIVRFLNRSA-N. The full InChI is InChI=1S/C8H13F2NO4/c9-8(10)2-11-3(1-12)5(13)6(14)4(11)7(8)15/h3-7,12-15H,1-2H2/t3-,4+,5-,6-,7+/m1/s1.
What are the key properties of (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol?
(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol has a molecular weight of 225.19 g/mol, XLogP of -2.24, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol is sourced from PubChem (CID 171346542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).