(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C34H37F6NO2 — CID 170359581

IUPAC(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCCC(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H37F6NO2/c1-2-20-31(33(35,36)37,34(38,39)40)42-24-29-19-22-30(21-12-23-41(29)30)25-43-32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,29H,2,12,19-25H2,1H3/t29-,30-/m0/s1
InChIKeyVYWZIIRUGWWGDQ-KYJUHHDHSA-N
MW605.66 g/mol
LogP8.67
Rot. Bonds11

About (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170359581) has the molecular formula C34H37F6NO2 and a molecular weight of 605.66 g/mol. Its IUPAC name is (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170359581
Molecular FormulaC34H37F6NO2
Molecular Weight605.66 g/mol
Exact Mass605.27
IUPAC Name(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCCC(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H37F6NO2/c1-2-20-31(33(35,36)37,34(38,39)40)42-24-29-19-22-30(21-12-23-41(29)30)25-43-32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,29H,2,12,19-25H2,1H3/t29-,30-/m0/s1
InChIKeyVYWZIIRUGWWGDQ-KYJUHHDHSA-N
XLogP8.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170359581) is (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CCCC(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is VYWZIIRUGWWGDQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H37F6NO2/c1-2-20-31(33(35,36)37,34(38,39)40)42-24-29-19-22-30(21-12-23-41(29)30)25-43-32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,29H,2,12,19-25H2,1H3/t29-,30-/m0/s1.
What are the key properties of (3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 605.66 g/mol, XLogP of 8.67, 11 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-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).