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

C32H31F2NO4 — CID 71480522

IUPAC2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol
SMILESOc1cc(F)c(F)cc1[C@H]1N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H31F2NO4/c33-26-16-25(29(36)17-27(26)34)30-32(39-20-24-14-8-3-9-15-24)31(38-19-23-12-6-2-7-13-23)28(35-30)21-37-18-22-10-4-1-5-11-22/h1-17,28,30-32,35-36H,18-21H2/t28-,30+,31+,32+/m0/s1
InChIKeyGRUDDFDKKLPIQP-NLSYYIHOSA-N
MW531.60 g/mol
LogP6.07
Rot. Bonds11

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

2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol (PubChem CID 71480522) has the molecular formula C32H31F2NO4 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol
PubChem CID71480522
Molecular FormulaC32H31F2NO4
Molecular Weight531.60 g/mol
Exact Mass531.22
IUPAC Name2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol
SMILESOc1cc(F)c(F)cc1[C@H]1N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H31F2NO4/c33-26-16-25(29(36)17-27(26)34)30-32(39-20-24-14-8-3-9-15-24)31(38-19-23-12-6-2-7-13-23)28(35-30)21-37-18-22-10-4-1-5-11-22/h1-17,28,30-32,35-36H,18-21H2/t28-,30+,31+,32+/m0/s1
InChIKeyGRUDDFDKKLPIQP-NLSYYIHOSA-N
XLogP6.07
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
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(2R,3R,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-3-ol
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4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
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CID 11202176
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-3-yl]acetamide
CID 15386580
(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
CID 102444690
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol?
The IUPAC name of 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol (CID 71480522) is 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol?
The canonical SMILES for 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol is Oc1cc(F)c(F)cc1[C@H]1N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol?
The InChIKey is GRUDDFDKKLPIQP-NLSYYIHOSA-N. The full InChI is InChI=1S/C32H31F2NO4/c33-26-16-25(29(36)17-27(26)34)30-32(39-20-24-14-8-3-9-15-24)31(38-19-23-12-6-2-7-13-23)28(35-30)21-37-18-22-10-4-1-5-11-22/h1-17,28,30-32,35-36H,18-21H2/t28-,30+,31+,32+/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol?
2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol has a molecular weight of 531.60 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol is sourced from PubChem (CID 71480522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).