methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate

C21H29NO3Si — CID 10090632

IUPACmethyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC(=O)N(Cc2ccccc2)C[Si](C)(C)C)C=CCC=C1
InChIInChI=1S/C21H29NO3Si/c1-25-20(24)21(13-9-6-10-14-21)15-19(23)22(17-26(2,3)4)16-18-11-7-5-8-12-18/h5,7-14H,6,15-17H2,1-4H3
InChIKeyNWQNJCVGEABDBD-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.96
Rot. Bonds7

About methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate

methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 10090632) has the molecular formula C21H29NO3Si and a molecular weight of 371.55 g/mol. Its IUPAC name is methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID10090632
Molecular FormulaC21H29NO3Si
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Namemethyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC(=O)N(Cc2ccccc2)C[Si](C)(C)C)C=CCC=C1
InChIInChI=1S/C21H29NO3Si/c1-25-20(24)21(13-9-6-10-14-21)15-19(23)22(17-26(2,3)4)16-18-11-7-5-8-12-18/h5,7-14H,6,15-17H2,1-4H3
InChIKeyNWQNJCVGEABDBD-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
Methyl 4-(benzylamino)-4-oxobutanoate
CID 2059201
Methyl 4-(dibenzylamino)butanoate
CID 78877468
Methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate
CID 97392751
Methyl 4-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-oxobutanoate
CID 172438163
Methyl (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 688040
methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
CID 59082310
methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate
CID 59082329
Methyl 4-(4-benzylpiperazin-1-yl)-4-oxobutanoate
CID 94706961
methyl (2R,3S)-4-oxo-4-[[(1R)-1-phenylethyl]amino]-2,3-bis(trimethylsilyl)butanoate
CID 10714769

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate (CID 10090632) is methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(CC(=O)N(Cc2ccccc2)C[Si](C)(C)C)C=CCC=C1.
What is the InChIKey of methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is NWQNJCVGEABDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3Si/c1-25-20(24)21(13-9-6-10-14-21)15-19(23)22(17-26(2,3)4)16-18-11-7-5-8-12-18/h5,7-14H,6,15-17H2,1-4H3.
What are the key properties of methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate?
methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 371.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[benzyl(trimethylsilylmethyl)amino]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 10090632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).