(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C30H35NO4 — CID 24873902

IUPAC(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=CCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O
InChIInChI=1S/C30H35NO4/c1-2-3-19-27-29(34-21-25-15-9-5-10-16-25)30(35-22-26-17-11-6-12-18-26)28(31(27)32)23-33-20-24-13-7-4-8-14-24/h2,4-18,27-30,32H,1,3,19-23H2/t27-,28-,29-,30-/m1/s1
InChIKeyMOSYVAQUHLFGFV-SKKKGAJSSA-N
MW473.61 g/mol
LogP5.78
Rot. Bonds13

About (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 24873902) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID24873902
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=CCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O
InChIInChI=1S/C30H35NO4/c1-2-3-19-27-29(34-21-25-15-9-5-10-16-25)30(35-22-26-17-11-6-12-18-26)28(31(27)32)23-33-20-24-13-7-4-8-14-24/h2,4-18,27-30,32H,1,3,19-23H2/t27-,28-,29-,30-/m1/s1
InChIKeyMOSYVAQUHLFGFV-SKKKGAJSSA-N
XLogP5.78
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 24873902) is (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is C=CCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O.
What is the InChIKey of (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is MOSYVAQUHLFGFV-SKKKGAJSSA-N. The full InChI is InChI=1S/C30H35NO4/c1-2-3-19-27-29(34-21-25-15-9-5-10-16-25)30(35-22-26-17-11-6-12-18-26)28(31(27)32)23-33-20-24-13-7-4-8-14-24/h2,4-18,27-30,32H,1,3,19-23H2/t27-,28-,29-,30-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 473.61 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 24873902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).