(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile

C12H19FN2 — CID 176776395

IUPAC(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile
SMILESCC(C)C[C@]12C[C@@H](F)CN1CC[C@@H]2C#N
InChIInChI=1S/C12H19FN2/c1-9(2)5-12-6-11(13)8-15(12)4-3-10(12)7-14/h9-11H,3-6,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyAVMSUOMEAOGBKB-IJLUTSLNSA-N
MW210.30 g/mol
LogP2.36
Rot. Bonds2

About (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile

(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile (PubChem CID 176776395) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile
PubChem CID176776395
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile
SMILESCC(C)C[C@]12C[C@@H](F)CN1CC[C@@H]2C#N
InChIInChI=1S/C12H19FN2/c1-9(2)5-12-6-11(13)8-15(12)4-3-10(12)7-14/h9-11H,3-6,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyAVMSUOMEAOGBKB-IJLUTSLNSA-N
XLogP2.36
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile with MolForge

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Related Compounds

(2R,6R)-2,6-difluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176776231
(2R,8R)-2-fluoro-7,7-dimethyl-8-(2-methylpropyl)-2,3,5,6-tetrahydro-1H-pyrrolizine
CID 176776146
3-fluoro-5-propan-2-yl-1-azabicyclo[3.2.0]heptane
CID 170421734
3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
CID 171505818
(2R,8S)-8-(1-ethoxyethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;methane
CID 177009819
2-fluoro-8-(1-methoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170771511
(2R,8R)-5,5-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizine
CID 176776126
(2R,8S)-2-fluoro-7-methylidene-8-propan-2-yl-2,3,5,6-tetrahydro-1H-pyrrolizine
CID 176776378
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
2-fluoropyrrolidine-1-carbonitrile
CID 87211662
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanamine
CID 118109110
ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 171515513

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile?
The IUPAC name of (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile (CID 176776395) is (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile.
What is the SMILES notation for (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile?
The canonical SMILES for (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile is CC(C)C[C@]12C[C@@H](F)CN1CC[C@@H]2C#N.
What is the InChIKey of (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile?
The InChIKey is AVMSUOMEAOGBKB-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H19FN2/c1-9(2)5-12-6-11(13)8-15(12)4-3-10(12)7-14/h9-11H,3-6,8H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile?
(1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile has a molecular weight of 210.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R)-6-fluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine-1-carbonitrile is sourced from PubChem (CID 176776395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).