(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one

C37H39NO2 — CID 57032456

IUPAC(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C37H39NO2/c1-2-3-20-31-28-35(38(36(31)39)27-16-19-30-17-8-4-9-18-30)29-40-37(32-21-10-5-11-22-32,33-23-12-6-13-24-33)34-25-14-7-15-26-34/h2,4-15,17-18,21-26,31,35H,1,3,16,19-20,27-29H2/t31-,35+/m1/s1
InChIKeyBSJHTSPFVKFWLH-NQVJXQQZSA-N
MW529.72 g/mol
LogP7.81
Rot. Bonds13

About (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one

(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 57032456) has the molecular formula C37H39NO2 and a molecular weight of 529.72 g/mol. Its IUPAC name is (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID57032456
Molecular FormulaC37H39NO2
Molecular Weight529.72 g/mol
Exact Mass529.30
IUPAC Name(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C37H39NO2/c1-2-3-20-31-28-35(38(36(31)39)27-16-19-30-17-8-4-9-18-30)29-40-37(32-21-10-5-11-22-32,33-23-12-6-13-24-33)34-25-14-7-15-26-34/h2,4-15,17-18,21-26,31,35H,1,3,16,19-20,27-29H2/t31-,35+/m1/s1
InChIKeyBSJHTSPFVKFWLH-NQVJXQQZSA-N
XLogP7.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one (CID 57032456) is (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one is C=CCC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(CCCc2ccccc2)C1=O.
What is the InChIKey of (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is BSJHTSPFVKFWLH-NQVJXQQZSA-N. The full InChI is InChI=1S/C37H39NO2/c1-2-3-20-31-28-35(38(36(31)39)27-16-19-30-17-8-4-9-18-30)29-40-37(32-21-10-5-11-22-32,33-23-12-6-13-24-33)34-25-14-7-15-26-34/h2,4-15,17-18,21-26,31,35H,1,3,16,19-20,27-29H2/t31-,35+/m1/s1.
What are the key properties of (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one?
(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 529.72 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 57032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).