2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate

C22H29NO4Si — CID 58304668

IUPAC2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H29NO4Si/c1-16-13-17(2)20(21(24)26-11-12-28(3,4)5)19(14-16)23-22(25)27-15-18-9-7-6-8-10-18/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,25)
InChIKeyNRNFHKRPZMQYPM-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.55
Rot. Bonds7

About 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate

2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate (PubChem CID 58304668) has the molecular formula C22H29NO4Si and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate
PubChem CID58304668
Molecular FormulaC22H29NO4Si
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H29NO4Si/c1-16-13-17(2)20(21(24)26-11-12-28(3,4)5)19(14-16)23-22(25)27-15-18-9-7-6-8-10-18/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,25)
InChIKeyNRNFHKRPZMQYPM-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl [(2,4,6-trimethylbenzoyl)-bis(trimethylsilyl)silyl]formate
CID 100937357
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-[(4,6-dimethyl-2-pyridinyl)amino]-2-oxoethyl]carbamate
CID 10470827

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate?
The IUPAC name of 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate (CID 58304668) is 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate?
The InChIKey is NRNFHKRPZMQYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4Si/c1-16-13-17(2)20(21(24)26-11-12-28(3,4)5)19(14-16)23-22(25)27-15-18-9-7-6-8-10-18/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,25).
What are the key properties of 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate?
2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate has a molecular weight of 399.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 58304668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).