1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone

C28H28F3NO5 — CID 54522464

IUPAC1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3NO5/c1-35-28(36-2,24-18-23(33)19-32(24)25(34)27(29,30)31)37-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,33H,18-19H2,1-2H3
InChIKeyYQUAJLMHRUIMSL-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.47
Rot. Bonds8

About 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 54522464) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID54522464
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3NO5/c1-35-28(36-2,24-18-23(33)19-32(24)25(34)27(29,30)31)37-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,33H,18-19H2,1-2H3
InChIKeyYQUAJLMHRUIMSL-UHFFFAOYSA-N
XLogP4.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 54522464) is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone is COC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CC(O)CN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YQUAJLMHRUIMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-35-28(36-2,24-18-23(33)19-32(24)25(34)27(29,30)31)37-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,33H,18-19H2,1-2H3.
What are the key properties of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 515.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 54522464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).