tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate

C21H37NO9 — CID 135012250

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO9/c1-10-16(27-12-24-7)18(29-14-26-9)17(28-13-25-8)15-11-30-21(5,6)22(15)19(23)31-20(2,3)4/h1,15-18H,11-14H2,2-9H3/t15-,16+,17-,18-/m0/s1
InChIKeyDYOVWXHITOBHFQ-MHORFTMASA-N
MW447.53 g/mol
LogP1.96
Rot. Bonds12

About tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 135012250) has the molecular formula C21H37NO9 and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
PubChem CID135012250
Molecular FormulaC21H37NO9
Molecular Weight447.53 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO9/c1-10-16(27-12-24-7)18(29-14-26-9)17(28-13-25-8)15-11-30-21(5,6)22(15)19(23)31-20(2,3)4/h1,15-18H,11-14H2,2-9H3/t15-,16+,17-,18-/m0/s1
InChIKeyDYOVWXHITOBHFQ-MHORFTMASA-N
XLogP1.96
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209605
tert-butyl (4S)-4-[(1S,2S,3S)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135012249
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3S)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
CID 135012251
tert-butyl (4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70919400
tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209604
tert-butyl (4S)-4-[(1S,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1,2,3-tris(ethoxymethoxy)pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57385688

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate (CID 135012250) is tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate is C#C[C@@H](OCOC)[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DYOVWXHITOBHFQ-MHORFTMASA-N. The full InChI is InChI=1S/C21H37NO9/c1-10-16(27-12-24-7)18(29-14-26-9)17(28-13-25-8)15-11-30-21(5,6)22(15)19(23)31-20(2,3)4/h1,15-18H,11-14H2,2-9H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135012250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).