methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate

C21H29NO4Si — CID 135066620

IUPACmethyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCOCC1=C(C(=O)OC)C([Si](C)(C)C)=C[C@H](C(=O)N(C)c2ccccc2)C1
InChIInChI=1S/C21H29NO4Si/c1-22(17-10-8-7-9-11-17)20(23)15-12-16(14-25-2)19(21(24)26-3)18(13-15)27(4,5)6/h7-11,13,15H,12,14H2,1-6H3/t15-/m1/s1
InChIKeyPLFWVWXWTAIPKB-OAHLLOKOSA-N
MW387.55 g/mol
LogP3.59
Rot. Bonds6

About methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate

methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 135066620) has the molecular formula C21H29NO4Si and a molecular weight of 387.55 g/mol. Its IUPAC name is methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
PubChem CID135066620
Molecular FormulaC21H29NO4Si
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Namemethyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCOCC1=C(C(=O)OC)C([Si](C)(C)C)=C[C@H](C(=O)N(C)c2ccccc2)C1
InChIInChI=1S/C21H29NO4Si/c1-22(17-10-8-7-9-11-17)20(23)15-12-16(14-25-2)19(21(24)26-3)18(13-15)27(4,5)6/h7-11,13,15H,12,14H2,1-6H3/t15-/m1/s1
InChIKeyPLFWVWXWTAIPKB-OAHLLOKOSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (CID 135066620) is methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is COCC1=C(C(=O)OC)C([Si](C)(C)C)=C[C@H](C(=O)N(C)c2ccccc2)C1.
What is the InChIKey of methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PLFWVWXWTAIPKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29NO4Si/c1-22(17-10-8-7-9-11-17)20(23)15-12-16(14-25-2)19(21(24)26-3)18(13-15)27(4,5)6/h7-11,13,15H,12,14H2,1-6H3/t15-/m1/s1.
What are the key properties of methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(methoxymethyl)-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 135066620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).