(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine

C12H19F2N — CID 176776328

IUPAC(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine
SMILES[2H]C1([2H])C(=C(F)F)C[C@]2(CC(C)C)CCCN12
InChIInChI=1S/C12H19F2N/c1-9(2)6-12-4-3-5-15(12)8-10(7-12)11(13)14/h9H,3-8H2,1-2H3/t12-/m1/s1/i8D2
InChIKeyXHQUZOQTGUQDIK-MZCHFKTASA-N
MW217.30 g/mol
LogP3.42
Rot. Bonds2

About (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine

(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine (PubChem CID 176776328) has the molecular formula C12H19F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine.

Molecular Properties

Compound Name(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine
PubChem CID176776328
Molecular FormulaC12H19F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine
SMILES[2H]C1([2H])C(=C(F)F)C[C@]2(CC(C)C)CCCN12
InChIInChI=1S/C12H19F2N/c1-9(2)6-12-4-3-5-15(12)8-10(7-12)11(13)14/h9H,3-8H2,1-2H3/t12-/m1/s1/i8D2
InChIKeyXHQUZOQTGUQDIK-MZCHFKTASA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6Z,8R)-6-(1-fluoroethylidene)-8-(2-methylpropyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776736
(8S)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776385
(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776323
ethane;8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 159738289
8a-(2-methylpropyl)-1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazine
CID 166818663
(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776729
2,6-dimethylidene-8-(2-methylpropyl)-1,3,5,7-tetrahydropyrrolizine
CID 163977866
tert-butyl 4-[1-(2-methylpropyl)cyclopentyl]piperazine-1-carboxylate
CID 71134902
(4Z)-4-(2,2-difluoroethylidene)-1-methyl-2-(propan-2-yloxymethyl)-2-propylpyrrolidine;6-(difluoromethylidene)-8-(methoxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164922209
1-[1-benzyl-3-(2-methylpropyl)piperidin-3-yl]-4-methylpiperazine
CID 59639474
2,6-bis(dideuteriomethylidene)-8-(2-methylpropyl)-1,3,5,7-tetrahydropyrrolizine
CID 176776717
[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methanol;ethane
CID 164904279

Frequently Asked Questions

What is the IUPAC name of (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine?
The IUPAC name of (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine (CID 176776328) is (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine.
What is the SMILES notation for (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine?
The canonical SMILES for (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine is [2H]C1([2H])C(=C(F)F)C[C@]2(CC(C)C)CCCN12.
What is the InChIKey of (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine?
The InChIKey is XHQUZOQTGUQDIK-MZCHFKTASA-N. The full InChI is InChI=1S/C12H19F2N/c1-9(2)6-12-4-3-5-15(12)8-10(7-12)11(13)14/h9H,3-8H2,1-2H3/t12-/m1/s1/i8D2.
What are the key properties of (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine?
(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine has a molecular weight of 217.30 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine is sourced from PubChem (CID 176776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).