1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one

C36H37NO2 — CID 23359777

IUPAC1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC1C(=O)N(CCCc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NO2/c1-2-16-34-30(27-37(35(34)38)26-15-19-29-17-7-3-8-18-29)28-39-36(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h2-14,17-18,20-25,30,34H,1,15-16,19,26-28H2
InChIKeyCRYUCQOPHXAMGE-UHFFFAOYSA-N
MW515.70 g/mol
LogP7.28
Rot. Bonds12

About 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one

1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 23359777) has the molecular formula C36H37NO2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one
PubChem CID23359777
Molecular FormulaC36H37NO2
Molecular Weight515.70 g/mol
Exact Mass515.28
IUPAC Name1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC1C(=O)N(CCCc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NO2/c1-2-16-34-30(27-37(35(34)38)26-15-19-29-17-7-3-8-18-29)28-39-36(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h2-14,17-18,20-25,30,34H,1,15-16,19,26-28H2
InChIKeyCRYUCQOPHXAMGE-UHFFFAOYSA-N
XLogP7.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 57.28
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 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one (CID 23359777) is 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one is C=CCC1C(=O)N(CCCc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is CRYUCQOPHXAMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO2/c1-2-16-34-30(27-37(35(34)38)26-15-19-29-17-7-3-8-18-29)28-39-36(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h2-14,17-18,20-25,30,34H,1,15-16,19,26-28H2.
What are the key properties of 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one?
1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 515.70 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-prop-2-enyl-4-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 23359777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).