tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H33NO8 — CID 25209602

IUPACtert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOCO[C@H]([C@H](CO)OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8/c1-16(2,3)26-15(20)18-12(9-25-17(18,4)5)14(24-11-22-7)13(8-19)23-10-21-6/h12-14,19H,8-11H2,1-7H3/t12-,13-,14-/m0/s1
InChIKeyVCFZHFVIZBKLFU-IHRRRGAJSA-N
MW379.45 g/mol
LogP1.33
Rot. Bonds9

About tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25209602) has the molecular formula C17H33NO8 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25209602
Molecular FormulaC17H33NO8
Molecular Weight379.45 g/mol
Exact Mass379.22
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOCO[C@H]([C@H](CO)OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8/c1-16(2,3)26-15(20)18-12(9-25-17(18,4)5)14(24-11-22-7)13(8-19)23-10-21-6/h12-14,19H,8-11H2,1-7H3/t12-,13-,14-/m0/s1
InChIKeyVCFZHFVIZBKLFU-IHRRRGAJSA-N
XLogP1.33
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5S)-5-(1,2-dihydroxyethyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11471354
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)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833653
tert-butyl (4S)-4-[(1S,2S)-2,3-dihydroxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833843
Tert-butyl (S)-4-((1S,2R)-1-((tert-butoxycarbonyl)oxy)-3-ethoxy-2-hydroxy-3-oxopropyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 134850910
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
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 (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139038113
tert-butyl (4S)-4-[(2S)-2,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169718
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-methoxypropan-2-yl]-N-methylcarbamate
CID 66622301
THP-PEG4-Pyrrolidine(N-Boc)-CH2OH
CID 146014471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 25209602) is tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COCO[C@H]([C@H](CO)OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VCFZHFVIZBKLFU-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H33NO8/c1-16(2,3)26-15(20)18-12(9-25-17(18,4)5)14(24-11-22-7)13(8-19)23-10-21-6/h12-14,19H,8-11H2,1-7H3/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25209602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).