(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C28H31NO4 — CID 53381067

IUPAC(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C28H31NO4/c1-2-25-27(32-19-23-14-8-4-9-15-23)28(33-20-24-16-10-5-11-17-24)26(29(25)30)21-31-18-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2/t25-,26-,27-,28-/m0/s1
InChIKeyOFMFAXYZFSBFMR-LJWNLINESA-N
MW445.56 g/mol
LogP5.00
Rot. Bonds11

About (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 53381067) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID53381067
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C28H31NO4/c1-2-25-27(32-19-23-14-8-4-9-15-23)28(33-20-24-16-10-5-11-17-24)26(29(25)30)21-31-18-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2/t25-,26-,27-,28-/m0/s1
InChIKeyOFMFAXYZFSBFMR-LJWNLINESA-N
XLogP5.00
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
(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
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11164931
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(2R,3R,4R)-3,4-dibenzyloxy-2-benzyloxymethylpyrrolidine
CID 22842874
2-Benzyloxymethyl-4-benzyloxy-pyrrolidine
CID 123914167
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 135014117
3,4-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 18426109
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 53381067) is (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is C=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O.
What is the InChIKey of (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is OFMFAXYZFSBFMR-LJWNLINESA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-25-27(32-19-23-14-8-4-9-15-23)28(33-20-24-16-10-5-11-17-24)26(29(25)30)21-31-18-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 445.56 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 53381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).