(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C12H20F3NO — CID 167196757

IUPAC(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@@H](C(F)(F)F)C2
InChIInChI=1S/C12H20F3NO/c1-9(2)17-8-11-4-3-5-16(11)7-10(6-11)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyVQYSOIBOTCFIRH-QWRGUYRKSA-N
MW251.29 g/mol
LogP2.83
Rot. Bonds3

About (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 167196757) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID167196757
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@@H](C(F)(F)F)C2
InChIInChI=1S/C12H20F3NO/c1-9(2)17-8-11-4-3-5-16(11)7-10(6-11)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyVQYSOIBOTCFIRH-QWRGUYRKSA-N
XLogP2.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 167196757) is (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1C[C@@H](C(F)(F)F)C2.
What is the InChIKey of (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is VQYSOIBOTCFIRH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)17-8-11-4-3-5-16(11)7-10(6-11)12(13,14)15/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 251.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 167196757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).