(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C14H18F9NO2 — CID 169256000

IUPAC(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)9(3-5-10)7-26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyGPLTYUSTWTWELU-UWVGGRQHSA-N
MW403.29 g/mol
LogP4.07
Rot. Bonds5

About (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169256000) has the molecular formula C14H18F9NO2 and a molecular weight of 403.29 g/mol. Its IUPAC name is (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169256000
Molecular FormulaC14H18F9NO2
Molecular Weight403.29 g/mol
Exact Mass403.12
IUPAC Name(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)9(3-5-10)7-26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyGPLTYUSTWTWELU-UWVGGRQHSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169256000) is (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@@]12CCCN1[C@H](COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is GPLTYUSTWTWELU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18F9NO2/c1-25-8-10-4-2-6-24(10)9(3-5-10)7-26-11(12(15,16)17,13(18,19)20)14(21,22)23/h9H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 403.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169256000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).