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

C18H23F2NO5 — CID 15276490

IUPAC3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H23F2NO5/c1-17(2,3)26-16(23)21-13(11-8-7-10(19)9-12(11)20)14(15(22)24-6)25-18(21,4)5/h7-9,13-14H,1-6H3/t13-,14+/m0/s1
InChIKeyCBSUXAIKCPRZDT-UONOGXRCSA-N
MW371.38 g/mol
LogP3.55
Rot. Bonds2

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

3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 15276490) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID15276490
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H23F2NO5/c1-17(2,3)26-16(23)21-13(11-8-7-10(19)9-12(11)20)14(15(22)24-6)25-18(21,4)5/h7-9,13-14H,1-6H3/t13-,14+/m0/s1
InChIKeyCBSUXAIKCPRZDT-UONOGXRCSA-N
XLogP3.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-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)-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
(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
methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
CID 155932242
Methyl 2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 20653247

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 15276490) is 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(F)cc1F.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is CBSUXAIKCPRZDT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23F2NO5/c1-17(2,3)26-16(23)21-13(11-8-7-10(19)9-12(11)20)14(15(22)24-6)25-18(21,4)5/h7-9,13-14H,1-6H3/t13-,14+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 371.38 g/mol, XLogP of 3.55, 2 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-methyl (4S,5R)-4-(2,4-difluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 15276490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).