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

C14H27NO5 — CID 134833542

IUPACtert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-9(7-16)11(17)10-8-19-14(5,6)15(10)12(18)20-13(2,3)4/h9-11,16-17H,7-8H2,1-6H3/t9-,10+,11-/m1/s1
InChIKeyKXVDNKRGFAAFEM-OUAUKWLOSA-N
MW289.37 g/mol
LogP1.35
Rot. Bonds3

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

tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134833542) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134833542
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nametert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-9(7-16)11(17)10-8-19-14(5,6)15(10)12(18)20-13(2,3)4/h9-11,16-17H,7-8H2,1-6H3/t9-,10+,11-/m1/s1
InChIKeyKXVDNKRGFAAFEM-OUAUKWLOSA-N
XLogP1.35
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(S)-4-((S)-2-hydroxy-propyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid t-butyl ester
CID 59173108
tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10944693
tert-butyl (4R)-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11832131
Tert-butyl 4-hydroxy-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 23589003
rac-tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 39871810
1,1-Dimethylethyl 4-(hydroxymethyl)-2,2,5-trimethyl-3-oxazolidinecarboxylate
CID 43810964
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 146510523
Tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10879805
(4S,5R)-tert-Butyl 4-(hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate
CID 39871812
Tert-butyl 4-(2-fluoro-3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176199937
tert-butyl (4R)-4-[(2S)-2-fluoro-3-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176223820
tert-butyl (4S)-4-[(2S)-2-fluoro-3-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 176223827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134833542) is tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@H](CO)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KXVDNKRGFAAFEM-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H27NO5/c1-9(7-16)11(17)10-8-19-14(5,6)15(10)12(18)20-13(2,3)4/h9-11,16-17H,7-8H2,1-6H3/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).