[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

C28H33NO4 — CID 59052127

IUPAC[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESCN1[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H33NO4/c1-29-25(17-30)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(29)21-31-18-22-11-5-2-6-12-22/h2-16,25-28,30H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1
InChIKeyODDVBDGHBJKDJP-YVHASNINSA-N
MW447.57 g/mol
LogP4.05
Rot. Bonds11

About [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (PubChem CID 59052127) has the molecular formula C28H33NO4 and a molecular weight of 447.57 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
PubChem CID59052127
Molecular FormulaC28H33NO4
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESCN1[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C28H33NO4/c1-29-25(17-30)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(29)21-31-18-22-11-5-2-6-12-22/h2-16,25-28,30H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1
InChIKeyODDVBDGHBJKDJP-YVHASNINSA-N
XLogP4.05
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (CID 59052127) is [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is CN1[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The InChIKey is ODDVBDGHBJKDJP-YVHASNINSA-N. The full InChI is InChI=1S/C28H33NO4/c1-29-25(17-30)27(32-19-23-13-7-3-8-14-23)28(33-20-24-15-9-4-10-16-24)26(29)21-31-18-22-11-5-2-6-12-22/h2-16,25-28,30H,17-21H2,1H3/t25-,26-,27+,28+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol has a molecular weight of 447.57 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59052127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).