[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

C18H23ClFNO7Si — CID 139095781

IUPAC[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)[C@@]1(F)Cl
InChIInChI=1S/C18H23ClFNO7Si/c1-17(2,3)29(4,5)28-14-13(27-16(23)18(14,19)20)10-26-15(22)11-6-8-12(9-7-11)21(24)25/h6-9,13-14H,10H2,1-5H3/t13-,14-,18-/m1/s1
InChIKeyZHCGATXJEZOAJP-HBUWYVDXSA-N
MW447.92 g/mol
LogP3.97
Rot. Bonds6

About [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 139095781) has the molecular formula C18H23ClFNO7Si and a molecular weight of 447.92 g/mol. Its IUPAC name is [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID139095781
Molecular FormulaC18H23ClFNO7Si
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)[C@@]1(F)Cl
InChIInChI=1S/C18H23ClFNO7Si/c1-17(2,3)29(4,5)28-14-13(27-16(23)18(14,19)20)10-26-15(22)11-6-8-12(9-7-11)21(24)25/h6-9,13-14H,10H2,1-5H3/t13-,14-,18-/m1/s1
InChIKeyZHCGATXJEZOAJP-HBUWYVDXSA-N
XLogP3.97
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
CID 162141889
CID 162141889
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 139095781) is [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)[C@@]1(F)Cl.
What is the InChIKey of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is ZHCGATXJEZOAJP-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H23ClFNO7Si/c1-17(2,3)29(4,5)28-14-13(27-16(23)18(14,19)20)10-26-15(22)11-6-8-12(9-7-11)21(24)25/h6-9,13-14H,10H2,1-5H3/t13-,14-,18-/m1/s1.
What are the key properties of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 447.92 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139095781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).