2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

C21H29N3O4Si — CID 140783448

IUPAC2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(=O)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H29N3O4Si/c1-14(25)16-10-9-15(19(16)21(27)28-11-12-29(2,3)4)13-24-20(26)17-7-5-6-8-18(17)22-23-24/h5-8,15-16,19H,9-13H2,1-4H3
InChIKeyRUXPEMMGVXKAPD-UHFFFAOYSA-N
MW415.57 g/mol
LogP2.90
Rot. Bonds7

About 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 140783448) has the molecular formula C21H29N3O4Si and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
PubChem CID140783448
Molecular FormulaC21H29N3O4Si
Molecular Weight415.57 g/mol
Exact Mass415.19
IUPAC Name2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(=O)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H29N3O4Si/c1-14(25)16-10-9-15(19(16)21(27)28-11-12-29(2,3)4)13-24-20(26)17-7-5-6-8-18(17)22-23-24/h5-8,15-16,19H,9-13H2,1-4H3
InChIKeyRUXPEMMGVXKAPD-UHFFFAOYSA-N
XLogP2.90
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 129088965
2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate
CID 140768523
2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 129102233
2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 123832425
2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140768479
(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 144936453
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
CID 118427604
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710
2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123250445
tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 11827394
2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate
CID 140783446
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 140783448) is 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is CC(=O)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The InChIKey is RUXPEMMGVXKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4Si/c1-14(25)16-10-9-15(19(16)21(27)28-11-12-29(2,3)4)13-24-20(26)17-7-5-6-8-18(17)22-23-24/h5-8,15-16,19H,9-13H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 140783448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).