ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate

C18H27BrO3Si — CID 168771430

IUPACethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(Br)cccc2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H27BrO3Si/c1-7-21-17(20)14-11-13-12(9-8-10-15(13)19)16(14)22-23(5,6)18(2,3)4/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m1/s1
InChIKeyILIHCGOHYAMTLU-GDBMZVCRSA-N
MW399.40 g/mol
LogP5.25
Rot. Bonds4

About ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate

ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 168771430) has the molecular formula C18H27BrO3Si and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID168771430
Molecular FormulaC18H27BrO3Si
Molecular Weight399.40 g/mol
Exact Mass398.09
IUPAC Nameethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(Br)cccc2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H27BrO3Si/c1-7-21-17(20)14-11-13-12(9-8-10-15(13)19)16(14)22-23(5,6)18(2,3)4/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m1/s1
InChIKeyILIHCGOHYAMTLU-GDBMZVCRSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.25
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 (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate (CID 168771430) is ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)[C@@H]1Cc2c(Br)cccc2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is ILIHCGOHYAMTLU-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H27BrO3Si/c1-7-21-17(20)14-11-13-12(9-8-10-15(13)19)16(14)22-23(5,6)18(2,3)4/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate?
ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-4-bromo-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 168771430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).