methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate

C15H28O4Si — CID 134905985

IUPACmethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-8-10-12(19-20(6,7)15(2,3)4)9-11(16)13(10)14(17)18-5/h10,12-13H,8-9H2,1-7H3/t10-,12-,13+/m0/s1
InChIKeyKANUXEAQYGZQNK-WCFLWFBJSA-N
MW300.47 g/mol
LogP3.16
Rot. Bonds4

About methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate

methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate (PubChem CID 134905985) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate
PubChem CID134905985
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Namemethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-8-10-12(19-20(6,7)15(2,3)4)9-11(16)13(10)14(17)18-5/h10,12-13H,8-9H2,1-7H3/t10-,12-,13+/m0/s1
InChIKeyKANUXEAQYGZQNK-WCFLWFBJSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
methyl 2-[(1R,2S,3S,5R)-2-propyl-3,5-bis(trimethylsilyloxy)cyclopentyl]acetate
CID 101834150
Methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 21296220
4-Butyl-5-(6-methoxycarbonyl-1-hydroxyhexyl)-3-t-butyldimethylsilyloxycyclopentanone
CID 21296237
2-Carbomethoxy-3-Oxo-5-Acetoxycyclopentaneacetic Acid Methyl Ester
CID 53657641
2-Oxo-4-trimethylsilyloxy-bicyclo[3.1.0] hexane-1-carboxylic acid methyl ester
CID 54484718
Ethyl 4-(tert-butyldimethylsilyloxy)-2-ethylcyclopentanecarboxylate
CID 58557197
trans-ethyl (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methanidylcyclopentane-1-carboxylate;yttrium
CID 59619268
cis-ethyl (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylcyclopentane-1-carboxylate
CID 59619347
(1R,2R)-4-(tert-Butyl-dimethyl-silanyloxy)-2-methoxymethyl-cyclopentanecarboxylic acid ethyl ester
CID 66918779
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-trimethylsilylcarbonylcyclopentyl]acetate
CID 67778603

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate (CID 134905985) is methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate is CC[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is KANUXEAQYGZQNK-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-8-10-12(19-20(6,7)15(2,3)4)9-11(16)13(10)14(17)18-5/h10,12-13H,8-9H2,1-7H3/t10-,12-,13+/m0/s1.
What are the key properties of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate?
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 300.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).