3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C31H47NO7Si — CID 18333368

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCO[Si](C)(C)C(C)(C)C)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C31H47NO7Si/c1-30(2,3)40(9,10)39-16-14-31(20-22-11-12-24(34-4)25(17-22)35-5)13-15-32(29(31)33)21-23-18-26(36-6)28(38-8)27(19-23)37-7/h11-12,17-19H,13-16,20-21H2,1-10H3
InChIKeySCGWJXZVHCFXAV-UHFFFAOYSA-N
MW573.80 g/mol
LogP6.10
Rot. Bonds13

About 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 18333368) has the molecular formula C31H47NO7Si and a molecular weight of 573.80 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID18333368
Molecular FormulaC31H47NO7Si
Molecular Weight573.80 g/mol
Exact Mass573.31
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCO[Si](C)(C)C(C)(C)C)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C31H47NO7Si/c1-30(2,3)40(9,10)39-16-14-31(20-22-11-12-24(34-4)25(17-22)35-5)13-15-32(29(31)33)21-23-18-26(36-6)28(38-8)27(19-23)37-7/h11-12,17-19H,13-16,20-21H2,1-10H3
InChIKeySCGWJXZVHCFXAV-UHFFFAOYSA-N
XLogP6.10
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 18333368) is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCO[Si](C)(C)C(C)(C)C)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SCGWJXZVHCFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO7Si/c1-30(2,3)40(9,10)39-16-14-31(20-22-11-12-24(34-4)25(17-22)35-5)13-15-32(29(31)33)21-23-18-26(36-6)28(38-8)27(19-23)37-7/h11-12,17-19H,13-16,20-21H2,1-10H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 573.80 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18333368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).