benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

C19H26F3NO6Si — CID 57125604

IUPACbenzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CC[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H26F3NO6Si/c1-26-16(24)11-10-15-18(19(20,21)22,29-30(2,3)4)28-13-23(15)17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,18-/m0/s1
InChIKeyJAHYHOJDMRRUHB-YJBOKZPZSA-N
MW449.50 g/mol
LogP4.04
Rot. Bonds7

About benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 57125604) has the molecular formula C19H26F3NO6Si and a molecular weight of 449.50 g/mol. Its IUPAC name is benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID57125604
Molecular FormulaC19H26F3NO6Si
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Namebenzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CC[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H26F3NO6Si/c1-26-16(24)11-10-15-18(19(20,21)22,29-30(2,3)4)28-13-23(15)17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,18-/m0/s1
InChIKeyJAHYHOJDMRRUHB-YJBOKZPZSA-N
XLogP4.04
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 57125604) is benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is COC(=O)CC[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is JAHYHOJDMRRUHB-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H26F3NO6Si/c1-26-16(24)11-10-15-18(19(20,21)22,29-30(2,3)4)28-13-23(15)17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57125604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).