(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

C19H26F3NO6Si — CID 70300605

IUPAC(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCCC1O[C@@](O[Si](C)(C)C)(C(F)(F)F)CN1C(=O)OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H26F3NO6Si/c1-6-15-23(12-18(28-15,19(20,21)22)29-30(3,4)5)17(25)27-11-13-7-9-14(10-8-13)16(24)26-2/h7-10,15H,6,11-12H2,1-5H3/t15?,18-/m0/s1
InChIKeyQCPALTIEQKXMDT-PKHIMPSTSA-N
MW449.50 g/mol
LogP4.29
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 70300605) has the molecular formula C19H26F3NO6Si and a molecular weight of 449.50 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID70300605
Molecular FormulaC19H26F3NO6Si
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCCC1O[C@@](O[Si](C)(C)C)(C(F)(F)F)CN1C(=O)OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H26F3NO6Si/c1-6-15-23(12-18(28-15,19(20,21)22)29-30(3,4)5)17(25)27-11-13-7-9-14(10-8-13)16(24)26-2/h7-10,15H,6,11-12H2,1-5H3/t15?,18-/m0/s1
InChIKeyQCPALTIEQKXMDT-PKHIMPSTSA-N
XLogP4.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.29
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 (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 70300605) is (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is CCC1O[C@@](O[Si](C)(C)C)(C(F)(F)F)CN1C(=O)OCc1ccc(C(=O)OC)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is QCPALTIEQKXMDT-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H26F3NO6Si/c1-6-15-23(12-18(28-15,19(20,21)22)29-30(3,4)5)17(25)27-11-13-7-9-14(10-8-13)16(24)26-2/h7-10,15H,6,11-12H2,1-5H3/t15?,18-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70300605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).