(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C30H32F3NO2 — CID 169315680

IUPAC(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESFC(F)(F)COC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12
InChIInChI=1S/C30H32F3NO2/c31-29(32,33)23-35-21-27-17-19-28(18-10-20-34(27)28)22-36-30(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2/t27-,28-/m0/s1
InChIKeyPWRGFLJJUVFFOJ-NSOVKSMOSA-N
MW495.59 g/mol
LogP6.57
Rot. Bonds9

About (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169315680) has the molecular formula C30H32F3NO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169315680
Molecular FormulaC30H32F3NO2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESFC(F)(F)COC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12
InChIInChI=1S/C30H32F3NO2/c31-29(32,33)23-35-21-27-17-19-28(18-10-20-34(27)28)22-36-30(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2/t27-,28-/m0/s1
InChIKeyPWRGFLJJUVFFOJ-NSOVKSMOSA-N
XLogP6.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.57
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-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169315680) is (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is FC(F)(F)COC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12.
What is the InChIKey of (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is PWRGFLJJUVFFOJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H32F3NO2/c31-29(32,33)23-35-21-27-17-19-28(18-10-20-34(27)28)22-36-30(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2/t27-,28-/m0/s1.
What are the key properties of (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 495.59 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).