(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'}

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Related Compounds

methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one
CID 57284126
3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 57170632
3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 22863477
tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
[[(1R,2S)-2-[(1S,2S)-2-ethenylcyclopropyl]cyclopropyl]methoxy-diphenylmethyl]benzene
CID 101368856
(5R)-1-amino-5-(trityloxymethyl)pyrrolidin-2-one
CID 95387074
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 23360762

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).