(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine

C12H19F2N — CID 176776323

IUPAC(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILES[2H]C([2H])(C(C)C)[C@@]12CCCN1CC(=C(F)F)C2
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/i6D2
InChIKeyXHQUZOQTGUQDIK-YMLKSJSQSA-N
MW217.30 g/mol
LogP3.42
Rot. Bonds2

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

(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 176776323) has the molecular formula C12H19F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID176776323
Molecular FormulaC12H19F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILES[2H]C([2H])(C(C)C)[C@@]12CCCN1CC(=C(F)F)C2
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/i6D2
InChIKeyXHQUZOQTGUQDIK-YMLKSJSQSA-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

(8S)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776385
(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776729
(6Z,8R)-6-(1-fluoroethylidene)-8-(2-methylpropyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776736
(8R)-5,5-dideuterio-6-(difluoromethylidene)-8-(2-methylpropyl)-1,2,3,7-tetrahydropyrrolizine
CID 176776328
(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-[2-(difluoromethylidene)spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]-2-methylpropane-1,1-diol
CID 176951434
(6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methanol
CID 170564986
ethane;8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 159738289
(2'S,6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-2'-fluorospiro[1,2,5,7-tetrahydropyrrolizine-6,1'-cyclopropane]
CID 176776511
(2R,8R)-5,5-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizine
CID 176776126
(6E,8R)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170771550
(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]
CID 176776468

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 176776323) is (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine is [2H]C([2H])(C(C)C)[C@@]12CCCN1CC(=C(F)F)C2.
What is the InChIKey of (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is XHQUZOQTGUQDIK-YMLKSJSQSA-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/i6D2.
What are the key properties of (8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine 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)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 176776323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).