3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C19H26FNO5 — CID 54357806

IUPAC3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FNO5/c1-7-24-16(22)15-14(12-8-10-13(20)11-9-12)21(19(5,6)25-15)17(23)26-18(2,3)4/h8-11,14-15H,7H2,1-6H3/t14-,15+/m0/s1
InChIKeyUKIWIKUVZYENNE-LSDHHAIUSA-N
MW367.42 g/mol
LogP3.80
Rot. Bonds3

About 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 54357806) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID54357806
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Name3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FNO5/c1-7-24-16(22)15-14(12-8-10-13(20)11-9-12)21(19(5,6)25-15)17(23)26-18(2,3)4/h8-11,14-15H,7H2,1-6H3/t14-,15+/m0/s1
InChIKeyUKIWIKUVZYENNE-LSDHHAIUSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
methyl (4S,5R)-3-methylsulfanyl-2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 11992671
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
CID 11474746
[(4R,5S)-3-butyl-4-(cyclohexylmethyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413268
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413292
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413293
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl octanoate
CID 44413324
Methyl 2-[(2-cyclopentyloxyacetyl)amino]-2-(2,5-difluorophenyl)acetate
CID 53553685
tert-butyl (S)-2-((ethoxycarbonyl)methoxy)-1-(3-fluorophenyl)ethylcarbamate
CID 70846803
(5S)-5-(4-fluorobenzoyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
CID 11758792
methyl (2R,3S)-3-acetamido-2-acetyloxy-3-(4-fluorophenyl)propanoate
CID 101897815

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 54357806) is 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is UKIWIKUVZYENNE-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-7-24-16(22)15-14(12-8-10-13(20)11-9-12)21(19(5,6)25-15)17(23)26-18(2,3)4/h8-11,14-15H,7H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 54357806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).