tert-Butyl 2-(methoxy(methyl)amino)-1-methyl-2-oxoethylcarbamate

HCID 375613CAS 87694-49-3

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Basic information

Standard SMILES: CON(C)C(=O)C(C)NC(=O)OC(C)(C)C
InChIKey: PWQIGBOSLQHOBT-UHFFFAOYSA-N
Molecular formula: C10H20N2O4
Average molar mass: 232.28 g/mol
Monoisotopic mass: 232.14230712

Names & identifiers

Preferred name: tert-Butyl 2-(methoxy(methyl)amino)-1-methyl-2-oxoethylcarbamate
IUPAC: tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
English name: Boc-Ala-n(OCH3)CH3
Molecular formula: C10H20N2O4
Molecular weight: 232.28

Names & synonyms

tert-Butyl 2-(methoxy(methyl)amino)-1-methyl-2-oxoethylcarbamateNSC 655435RefChem:38317787694-49-3342603-65-0tert-butyl (1-(methoxy(methyl)amino)-1-oxopropan-2-yl)carbamatetert-butyl N-{1-[methoxy(methyl)carbamoyl]ethyl}carbamateMFCD11977209N-Boc-DL-alanine N'-methoxy-N'-methylamideNSC655435Carbamic acid, N-[2-(methoxymethylamino)-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl estertert-butyl N-[2-[methoxy(methyl)amino]-1-methyl-2-oxo-ethyl]carbamate

Show more names

EOS-60721Boc-Ala-N-OBoc-Ala-NMe(OMe)Boc-Ala-n(OCH3)CH3Boc-L-Ala-N(OCH3)CH3BOC-ALA-N(OCH3)CH3 USP/EP/BPBoc-L-alanine-N'-methoxy-N'-carboxamideN-Boc-L-alanine N'-Methoxy-N'-methylamide(S)-2-(Boc-aMino)-N-Methoxy-N-MethylpropanaMide

BOC-L-ALANINE N-METHOXY-N-METHYL AMIDEtert-butyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamateSCHEMBL153319tert-butyl (S)-(1-(methoxy(methyl)amino)-1-oxopropan-2-yl)carbamate[(R)-1-(N-Methoxy-N-methyl-carbamoyl)-ethyl]-carbamic acid tert-butyl esterPWQIGBOSLQHOBT-UHFFFAOYSA-NDTXSID501007753SNA60365

Database identifiers

CAS: 87694-49-3
PubChem CID: 375613
Nikkaji: J1.819.458I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 67.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 260

Physicochemical properties

Melting point: 148 · 148-153 °C (lit.)
Density: 1.07 · 1.070
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 11.19 · 11.19±0.46(Predicted)
form: Crystalline Powder or Powder
color: White to off-white
optical activity: 24 · [α]24/D 26°, c = 1 in methanol
Major Application: peptide synthesis
InChI: InChI=1/C10H20N2O4/c1-7(8(13)12(5)15-6)11-9(14)16-10(2,3)4/h7H,1-6H3,(H,11,14)/t7-/s3
InChIKey: PWQIGBOSLQHOBT-ZETCQYMHSA-N
SMILES: C(OC(C)(C)C)(=O)N[C@@H](C)C(N(OC)C)=O |&1:8,r|
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2924297099 · 2924297099
Storage Class: 11 · 11 - Combustible Solids