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95715-86-9 molecular structure
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3-tert-butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

ChemBase ID: 75063
Molecular Formular: C12H21NO5
Molecular Mass: 259.29884
Monoisotopic Mass: 259.14197278
SMILES and InChIs

SMILES:
O=C([C@H]1N(C(=O)OC(C)(C)C)C(C)(C)OC1)OC
Canonical SMILES:
COC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
InChI:
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-/m0/s1
InChIKey:
ZNBUXTFASGDVCL-QMMMGPOBSA-N

Cite this record

CBID:75063 http://www.chembase.cn/molecule-75063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
IUPAC Traditional name
3-tert-butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
Synonyms
Methyl (S)-(-)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate
Methyl (S)-(-)-3-Boc-2,2-dimethyl-4-oxazolidinecarboxylate
(S)-3-(1,1-Dimethylethyl)-4-methyl-2,2-dimethyl-3,4-oxazolidine carboxylate
methyl (s)-(-)-3-boc-2,2-dimethyl-4-oxazolidinecarboxylate
(S)-(-)-3-tert-Butoxycarbonyl-4-methoxycarbonyl-2,2-dimethyl-1,3-oxazolidine
3-tert-Butyl 4-methyl (4R)-(+)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
(4R)-(+)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-(methoxycarbonyl)-1,3-oxazolidine
Methyl (4R)-(+)-2,2-dimethyl-1,3-oxazolidine-4-carboxylate, N-BOC protected
(S)-(-)-3-(叔丁氧羰基)-2,2-二甲基-4-噁唑啉羧酸甲酯
(S)-(-)-3-Boc-2,2-二甲基-4-噁唑啉羧酸甲酯
CAS Number
95715-86-9
108149-60-6
MDL Number
MFCD00192279
MFCD00674041
PubChem SID
162039981
24865525
PubChem CID
688221

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2953444  LogD (pH = 7.4) 1.2953444 
Log P 1.2953444  Molar Refractivity 64.0356 cm3
Polarizability 25.56365 Å3 Polar Surface Area 65.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101-102 °C/2 mmHg(lit.) expand Show data source
89°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93°C expand Show data source
Density
1.082 expand Show data source
1.082 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.443(lit.) expand Show data source
Optical Rotation
[α]20/D -55°, c = 1.3 in chloroform expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H21NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410438 external link
Packaging
1, 5 g in glass bottle
Application
Precursor to a configurationally stable serinal derivative (Garner′s aldehyde) that has been used to make azasugars, sphingolipids, and the amino sugar found in calicheamicin, a potent antitumor agent.1,2,3,4,5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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