tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H25NO7 — CID 14999469

IUPACtert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO7/c1-13(2,3)22-12(19)15-8(7-21-14(15,4)5)9(16)10(17)11(18)20-6/h8-10,16-17H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyTWVCZAVXGCJSAO-GUBZILKMSA-N
MW319.35 g/mol
LogP0.25
Rot. Bonds3

About tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14999469) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14999469
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO7/c1-13(2,3)22-12(19)15-8(7-21-14(15,4)5)9(16)10(17)11(18)20-6/h8-10,16-17H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyTWVCZAVXGCJSAO-GUBZILKMSA-N
XLogP0.25
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-1-hydroxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90176449
tert-butyl (4R)-4-[(2R,3S)-3-hydroxy-4-methoxy-4-oxobutan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11109911
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209428
tert-butyl (2S,3S,4S)-3,4-dihydroxy-2-(methoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 49788166
tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 49793323
tert-butyl (4S)-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101259109
tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833624
tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-2-hydroxy-3-oxo-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833842
tert-butyl (4S)-4-[(1R,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840959
Tert-butyl (S)-4-((1S,2R)-1-((tert-butoxycarbonyl)oxy)-3-ethoxy-2-hydroxy-3-oxopropyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 134850910
methyl (2S,3S,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134857982
methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134858008

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14999469) is tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is TWVCZAVXGCJSAO-GUBZILKMSA-N. The full InChI is InChI=1S/C14H25NO7/c1-13(2,3)22-12(19)15-8(7-21-14(15,4)5)9(16)10(17)11(18)20-6/h8-10,16-17H,7H2,1-6H3/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14999469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).