(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C28H32FNO3 — CID 134842967

IUPAC(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILES[2H]CN1[C@@H](CF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H32FNO3/c1-30-25(17-29)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(30)21-31-18-22-11-5-2-6-12-22/h2-16,25-28H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1/i1D
InChIKeyDVZLZLVWENGGOR-KGTAGARISA-N
MW450.57 g/mol
LogP5.03
Rot. Bonds12

About (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 134842967) has the molecular formula C28H32FNO3 and a molecular weight of 450.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID134842967
Molecular FormulaC28H32FNO3
Molecular Weight450.57 g/mol
Exact Mass450.24
IUPAC Name(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILES[2H]CN1[C@@H](CF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H32FNO3/c1-30-25(17-29)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(30)21-31-18-22-11-5-2-6-12-22/h2-16,25-28H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1/i1D
InChIKeyDVZLZLVWENGGOR-KGTAGARISA-N
XLogP5.03
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine with MolForge

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Related Compounds

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CID 3025360
1-Benzhydryloxy-3-(2,5-dimethylpyrrolidin-1-yl)propan-2-ol
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(2S,3S,4S,5S)-2-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 101907720
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
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CID 11339728
(2R,3R,4R)-3,4-dibenzyloxy-2-benzyloxymethylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 134842967) is (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is [2H]CN1[C@@H](CF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is DVZLZLVWENGGOR-KGTAGARISA-N. The full InChI is InChI=1S/C28H32FNO3/c1-30-25(17-29)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(30)21-31-18-22-11-5-2-6-12-22/h2-16,25-28H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1/i1D.
What are the key properties of (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 450.57 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-(deuteriomethyl)-2-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 134842967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).