cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate

C19H36Br2O3Si — CID 10874757

IUPACcis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(CCCBr)CCC[C@@]1(CCBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36Br2O3Si/c1-7-23-16(22)18(11-9-14-20)10-8-12-19(18,13-15-21)24-25(5,6)17(2,3)4/h7-15H2,1-6H3/t18-,19+/m1/s1
InChIKeyHDFCQNGQDQKXIM-MOPGFXCFSA-N
MW500.39 g/mol
LogP6.44
Rot. Bonds9

About cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate

cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate (PubChem CID 10874757) has the molecular formula C19H36Br2O3Si and a molecular weight of 500.39 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
PubChem CID10874757
Molecular FormulaC19H36Br2O3Si
Molecular Weight500.39 g/mol
Exact Mass498.08
IUPAC Namecis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(CCCBr)CCC[C@@]1(CCBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36Br2O3Si/c1-7-23-16(22)18(11-9-14-20)10-8-12-19(18,13-15-21)24-25(5,6)17(2,3)4/h7-15H2,1-6H3/t18-,19+/m1/s1
InChIKeyHDFCQNGQDQKXIM-MOPGFXCFSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate (CID 10874757) is cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate is CCOC(=O)[C@]1(CCCBr)CCC[C@@]1(CCBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The InChIKey is HDFCQNGQDQKXIM-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H36Br2O3Si/c1-7-23-16(22)18(11-9-14-20)10-8-12-19(18,13-15-21)24-25(5,6)17(2,3)4/h7-15H2,1-6H3/t18-,19+/m1/s1.
What are the key properties of cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-(2-bromoethyl)-1-(3-bromopropyl)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 10874757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).