ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate

C19H30F2O3Si — CID 162591066

IUPACethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC=CC2=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30F2O3Si/c1-7-23-17(22)19(20,21)15-10-8-9-14-13(15)11-12-16(14)24-25(5,6)18(2,3)4/h8-9,15-16H,7,10-12H2,1-6H3/t15?,16-/m0/s1
InChIKeyBOBVSLKWWSCMGD-LYKKTTPLSA-N
MW372.53 g/mol
LogP5.24
Rot. Bonds5

About ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate

ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate (PubChem CID 162591066) has the molecular formula C19H30F2O3Si and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate
PubChem CID162591066
Molecular FormulaC19H30F2O3Si
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nameethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC=CC2=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30F2O3Si/c1-7-23-17(22)19(20,21)15-10-8-9-14-13(15)11-12-16(14)24-25(5,6)18(2,3)4/h8-9,15-16H,7,10-12H2,1-6H3/t15?,16-/m0/s1
InChIKeyBOBVSLKWWSCMGD-LYKKTTPLSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate (CID 162591066) is ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1CC=CC2=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate?
The InChIKey is BOBVSLKWWSCMGD-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H30F2O3Si/c1-7-23-17(22)19(20,21)15-10-8-9-14-13(15)11-12-16(14)24-25(5,6)18(2,3)4/h8-9,15-16H,7,10-12H2,1-6H3/t15?,16-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate?
ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate has a molecular weight of 372.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrahydro-1H-inden-4-yl]-2,2-difluoroacetate is sourced from PubChem (CID 162591066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).