CAS 95715-86-9 3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate (HCID 688220)

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Basic information

CAS: 95715-86-9
Standard SMILES: COC(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIKey: ZNBUXTFASGDVCL-MRVPVSSYSA-N
Molecular formula: C12H21NO5
Average molar mass: 259.3 g/mol
Monoisotopic mass: 259.14197277

Names & identifiers

Preferred name: 3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
IUPAC: 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
English name: Methyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate
Molecular formula: C12H21NO5
Molecular weight: 259.3

Names & synonyms

3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate(R)-Methyl-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylateRefChem:505322625-916-395715-86-9(R)-3-tert-Butyl 4-methyl 2,2-dimethyloxazolidine-3,4-dicarboxylateMethyl (R)-N-Boc-2,2-dimethyloxazolidine-4-carboxylateMethyl (R)-(+)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylateMFCD006740413-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylateMethyl (R)-(+)-3-Boc-2,2-dimethyl-4-oxazolidinecarboxylate(R)-(+)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylic Acid Methyl Ester

Show more names

-1,3-oxazoL4-dicarboxylateidine-4-carboxyLRARECHEM AH CK 0054ate, N-BOC protected(4R)-(+)-2,2-dimethyL2-diMethyloxazolidine-3(R)-3-tert-butyl 4-Methyl 2methyl (R)-3-(T-butoxycarbonyl)-2,2-di-me-4-oxaz

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 65.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 345

Physicochemical properties

Boiling point: 89 °C/0.8 · 89 °C/0.8 mmHg(lit.)
Density: 1.082 g/mL · 1.082 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.444(lit.)
Flash point: 93 °C · 93 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Dichloromethane, Ethyl Acetate
pka: -3.58 · -3.58±0.60(Predicted)
form: Oil
color: Yellow
optical activity: 20 · [α]20/D +54°, c = 1.3 in chloroform
InChI: 1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3/t8-/m1/s1
InChIKey: ZNBUXTFASGDVCL-MRVPVSSYSA-N
SMILES: COC(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.