tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H25F2NO5 — CID 102462910

IUPACtert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-7-21-11(19)15(16,17)8-10-9-22-14(5,6)18(10)12(20)23-13(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyORRZELYTDGJXCH-JTQLQIEISA-N
MW337.36 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102462910) has the molecular formula C15H25F2NO5 and a molecular weight of 337.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102462910
Molecular FormulaC15H25F2NO5
Molecular Weight337.36 g/mol
Exact Mass337.17
IUPAC Nametert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-7-21-11(19)15(16,17)8-10-9-22-14(5,6)18(10)12(20)23-13(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyORRZELYTDGJXCH-JTQLQIEISA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
(S)-3-(3-(tert-butoxycarbonyl)-2,2-dimethyloxazolidin-4-yl)propanoic acid
CID 10635974
Tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 10923184
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)morpholine-4-carboxylate
CID 122484559
(S)-methyl 4-(tert-butoxycarbonyl(methyl)amino)-5-(tert-butoxycarbonyloxy)-2,2-difluoropentanoate
CID 57947619
methyl 5-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)pentanoate
CID 67405510
Tert-butyl 4-(3-ethoxy-2-fluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72806404
Methyl 2,2-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoate
CID 76654854
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R)-3,3,3-trifluoro-1-hydroxy-2-(methoxycarbonyl)propyl]-1,3-oxazolidine-3-carboxylate
CID 117916025
5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pentanoic acid
CID 141053603
tert-butyl (4R)-4-(3-ethoxy-2-fluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176223848
tert-butyl (4R)-2,2-dimethyl-4-[(3S)-1,1,1-trifluoro-5-oxopentan-3-yl]-1,3-oxazolidine-3-carboxylate
CID 176319644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102462910) is tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ORRZELYTDGJXCH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25F2NO5/c1-7-21-11(19)15(16,17)8-10-9-22-14(5,6)18(10)12(20)23-13(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).