(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C39H43NO3Si — CID 10841302

IUPAC(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H43NO3Si/c1-4-5-24-36(44(2,3)35-25-16-9-17-26-35)29-38(42)40-34(27-28-37(40)41)30-43-39(31-18-10-6-11-19-31,32-20-12-7-13-21-32)33-22-14-8-15-23-33/h4,6-23,25-26,34,36H,1,5,24,27-30H2,2-3H3/t34-,36-/m0/s1
InChIKeyQBXRBTWAGJNEFV-GIWKVKTRSA-N
MW601.86 g/mol
LogP7.85
Rot. Bonds13

About (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 10841302) has the molecular formula C39H43NO3Si and a molecular weight of 601.86 g/mol. Its IUPAC name is (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID10841302
Molecular FormulaC39H43NO3Si
Molecular Weight601.86 g/mol
Exact Mass601.30
IUPAC Name(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H43NO3Si/c1-4-5-24-36(44(2,3)35-25-16-9-17-26-35)29-38(42)40-34(27-28-37(40)41)30-43-39(31-18-10-6-11-19-31,32-20-12-7-13-21-32)33-22-14-8-15-23-33/h4,6-23,25-26,34,36H,1,5,24,27-30H2,2-3H3/t34-,36-/m0/s1
InChIKeyQBXRBTWAGJNEFV-GIWKVKTRSA-N
XLogP7.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.86
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-(+)-5-(Trityloxymethyl)-2-pyrrolidinone
CID 2733644
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(5S)-1-[(E)-but-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9979851
tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11016235
1,3-Dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one
CID 160753001
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938
(5S)-1-benzyl-5-(trityloxymethyl)pyrrolidin-2-one
CID 11730024
(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10054262
methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 10885174
(5S)-1-[(3S)-3-phenylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10918621
(5S)-1-[(E)-hept-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10994288
1-adamantyl-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanone
CID 11189599

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 10841302) is (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is C=CCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is QBXRBTWAGJNEFV-GIWKVKTRSA-N. The full InChI is InChI=1S/C39H43NO3Si/c1-4-5-24-36(44(2,3)35-25-16-9-17-26-35)29-38(42)40-34(27-28-37(40)41)30-43-39(31-18-10-6-11-19-31,32-20-12-7-13-21-32)33-22-14-8-15-23-33/h4,6-23,25-26,34,36H,1,5,24,27-30H2,2-3H3/t34-,36-/m0/s1.
What are the key properties of (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 601.86 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10841302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).