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

C12H20FN — CID 176776729

IUPAC(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILES[2H]C([2H])(C(C)C)[C@@]12CCCN1C/C(=C/F)C2
InChIInChI=1S/C12H20FN/c1-10(2)6-12-4-3-5-14(12)9-11(7-12)8-13/h8,10H,3-7,9H2,1-2H3/b11-8+/t12-/m1/s1/i6D2
InChIKeyHVGCIQOHTKFYDY-GHUYMZHKSA-N
MW199.31 g/mol
LogP3.12
Rot. Bonds2

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

(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 176776729) has the molecular formula C12H20FN and a molecular weight of 199.31 g/mol. Its IUPAC name is (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID176776729
Molecular FormulaC12H20FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILES[2H]C([2H])(C(C)C)[C@@]12CCCN1C/C(=C/F)C2
InChIInChI=1S/C12H20FN/c1-10(2)6-12-4-3-5-14(12)9-11(7-12)8-13/h8,10H,3-7,9H2,1-2H3/b11-8+/t12-/m1/s1/i6D2
InChIKeyHVGCIQOHTKFYDY-GHUYMZHKSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6E,8R)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170771550
(6Z,8R)-6-(fluoromethylidene)-8-(nitrosomethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 172627685
(8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776323
(8S)-8-(1,1-dideuterio-2-methylpropyl)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776385
(6E)-6-(fluoromethylidene)-8-propan-2-yl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163614751
(6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methanol
CID 170564986
[(6Z)-6-(2,2-difluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methanol
CID 164922515
(8S)-8-(ethoxymethyl)-5-[2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]propyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170219901
(6E,8R)-6-(chloromethylidene)-8-ethyl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 177095467
(6Z,8R)-6-(1-fluoroethylidene)-8-(2-methylpropyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176776736
(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

Frequently Asked Questions

What is the IUPAC name of (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 176776729) is (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine is [2H]C([2H])(C(C)C)[C@@]12CCCN1C/C(=C/F)C2.
What is the InChIKey of (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is HVGCIQOHTKFYDY-GHUYMZHKSA-N. The full InChI is InChI=1S/C12H20FN/c1-10(2)6-12-4-3-5-14(12)9-11(7-12)8-13/h8,10H,3-7,9H2,1-2H3/b11-8+/t12-/m1/s1/i6D2.
What are the key properties of (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine?
(6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine has a molecular weight of 199.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8R)-8-(1,1-dideuterio-2-methylpropyl)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 176776729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).