ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate

C27H39NO5Si — CID 134949258

IUPACditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCN(C(=O)[C@H]1C=C([Si](C)(C)C)C(C(=O)OC(C)(C)C)=C(C(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C27H39NO5Si/c1-26(2,3)32-24(30)20-16-18(23(29)28(7)19-14-12-11-13-15-19)17-21(34(8,9)10)22(20)25(31)33-27(4,5)6/h11-15,17-18H,16H2,1-10H3/t18-/m1/s1
InChIKeyUVOYBNVAGRYLME-GOSISDBHSA-N
MW485.70 g/mol
LogP5.45
Rot. Bonds5

About ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate

ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 134949258) has the molecular formula C27H39NO5Si and a molecular weight of 485.70 g/mol. Its IUPAC name is ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate
PubChem CID134949258
Molecular FormulaC27H39NO5Si
Molecular Weight485.70 g/mol
Exact Mass485.26
IUPAC Nameditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCN(C(=O)[C@H]1C=C([Si](C)(C)C)C(C(=O)OC(C)(C)C)=C(C(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C27H39NO5Si/c1-26(2,3)32-24(30)20-16-18(23(29)28(7)19-14-12-11-13-15-19)17-21(34(8,9)10)22(20)25(31)33-27(4,5)6/h11-15,17-18H,16H2,1-10H3/t18-/m1/s1
InChIKeyUVOYBNVAGRYLME-GOSISDBHSA-N
XLogP5.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate (CID 134949258) is ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate is CN(C(=O)[C@H]1C=C([Si](C)(C)C)C(C(=O)OC(C)(C)C)=C(C(=O)OC(C)(C)C)C1)c1ccccc1.
What is the InChIKey of ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate?
The InChIKey is UVOYBNVAGRYLME-GOSISDBHSA-N. The full InChI is InChI=1S/C27H39NO5Si/c1-26(2,3)32-24(30)20-16-18(23(29)28(7)19-14-12-11-13-15-19)17-21(34(8,9)10)22(20)25(31)33-27(4,5)6/h11-15,17-18H,16H2,1-10H3/t18-/m1/s1.
What are the key properties of ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate?
ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 485.70 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5R)-5-[methyl(phenyl)carbamoyl]-3-trimethylsilylcyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 134949258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).