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

C21H29NO3Si — CID 135066621

IUPACethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C
InChIInChI=1S/C21H29NO3Si/c1-7-25-21(24)19-15(2)13-16(14-18(19)26(4,5)6)20(23)22(3)17-11-9-8-10-12-17/h8-12,14,16H,7,13H2,1-6H3/t16-/m1/s1
InChIKeyNSJGOEMSFKVRIP-MRXNPFEDSA-N
MW371.55 g/mol
LogP4.35
Rot. Bonds5

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

ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 135066621) has the molecular formula C21H29NO3Si and a molecular weight of 371.55 g/mol. Its IUPAC name is ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
PubChem CID135066621
Molecular FormulaC21H29NO3Si
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Nameethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C
InChIInChI=1S/C21H29NO3Si/c1-7-25-21(24)19-15(2)13-16(14-18(19)26(4,5)6)20(23)22(3)17-11-9-8-10-12-17/h8-12,14,16H,7,13H2,1-6H3/t16-/m1/s1
InChIKeyNSJGOEMSFKVRIP-MRXNPFEDSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate (CID 135066621) is ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(C)C[C@@H](C(=O)N(C)c2ccccc2)C=C1[Si](C)(C)C.
What is the InChIKey of ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NSJGOEMSFKVRIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29NO3Si/c1-7-25-21(24)19-15(2)13-16(14-18(19)26(4,5)6)20(23)22(3)17-11-9-8-10-12-17/h8-12,14,16H,7,13H2,1-6H3/t16-/m1/s1.
What are the key properties of ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate?
ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 371.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-methyl-4-[methyl(phenyl)carbamoyl]-6-trimethylsilylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 135066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).