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

C9H15F2NO — CID 170423414

IUPAC(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@]12CCCN1C[C@H](F)[C@@H]2F
InChIInChI=1S/C9H15F2NO/c1-13-6-9-3-2-4-12(9)5-7(10)8(9)11/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyQDEFKQLFFFNWOU-CIUDSAMLSA-N
MW191.22 g/mol
LogP1.16
Rot. Bonds2

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

(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170423414) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170423414
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@]12CCCN1C[C@H](F)[C@@H]2F
InChIInChI=1S/C9H15F2NO/c1-13-6-9-3-2-4-12(9)5-7(10)8(9)11/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyQDEFKQLFFFNWOU-CIUDSAMLSA-N
XLogP1.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

((2R,7aS)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109097
((2S,7AR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109098
[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 118109100
((2S,7AS)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109101
(2,2-Difluoro-hexahydro-1H-pyrrolizin-7a-yl)methanol
CID 118109123
(2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118121031
(2-Fluoro-2-methyltetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 137419734
(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470020
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470022
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470032
(6S,7aS)-6-fluoro-6-(fluoromethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470038
[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 146014107

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170423414) is (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@]12CCCN1C[C@H](F)[C@@H]2F.
What is the InChIKey of (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is QDEFKQLFFFNWOU-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-13-6-9-3-2-4-12(9)5-7(10)8(9)11/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 191.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170423414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).