(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one

C34H33NO2 — CID 57136942

IUPAC(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C34H33NO2/c1-2-15-28-24-32(35(33(28)36)25-27-16-7-3-8-17-27)26-37-34(29-18-9-4-10-19-29,30-20-11-5-12-21-30)31-22-13-6-14-23-31/h2-14,16-23,28,32H,1,15,24-26H2/t28-,32+/m1/s1
InChIKeyWCWJGALITXWHGY-NSJVFKKDSA-N
MW487.64 g/mol
LogP6.99
Rot. Bonds10

About (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one

(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 57136942) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID57136942
Molecular FormulaC34H33NO2
Molecular Weight487.64 g/mol
Exact Mass487.25
IUPAC Name(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C34H33NO2/c1-2-15-28-24-32(35(33(28)36)25-27-16-7-3-8-17-27)26-37-34(29-18-9-4-10-19-29,30-20-11-5-12-21-30)31-22-13-6-14-23-31/h2-14,16-23,28,32H,1,15,24-26H2/t28-,32+/m1/s1
InChIKeyWCWJGALITXWHGY-NSJVFKKDSA-N
XLogP6.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.99
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one (CID 57136942) is (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one is C=CC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is WCWJGALITXWHGY-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H33NO2/c1-2-15-28-24-32(35(33(28)36)25-27-16-7-3-8-17-27)26-37-34(29-18-9-4-10-19-29,30-20-11-5-12-21-30)31-22-13-6-14-23-31/h2-14,16-23,28,32H,1,15,24-26H2/t28-,32+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one?
(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 487.64 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 57136942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).