chempirical

1,1-Dimethylethyl N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]carbamate

C14H25NO4CAS 247068-82-2271.36 g/mol

Open in Covalent MOL file
HNOOOO
EpoxideEtherKetone

Properties

Molecular formula
C14H25NO4
Molar mass
271.36 g/mol
Exact mass
271.1784 Da
logP
2.49Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
247068-82-2
SMILES
CC(C)C[C@H](N=C(O)OC(C)(C)C)C(=O)[C@@]1(C)CO1
InChIKey
DDMPMIMTLBGEHT-IINYFYTJSA-N
InChI
InChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-18-14)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,15,17)/t10-,14+/m0/s1

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Names and synonyms

3 names
  • Carbamic acid, N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [(1S)-3-methyl-1-[[(2R)-2-methyloxiranyl]carbonyl]butyl]-, 1,1-dimethylethyl ester
  • (2R)-2-[(2S)-2-(tert-Butoxycarbonylamino)-4-methylpentanoyl]-2-methyloxirane

Work with 1,1-Dimethylethyl N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]carbamate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Boc-L-leucine13139-15-664 % similar tert-Butoxycarbonyl-D-leucine16937-99-864 % similar Boc-leu-oh monohydrate200936-87-460 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-leucine 2,5-dioxo-1-pyrrolidinyl ester3392-09-455 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-serine13734-38-849 % similar Boc-L-serine3262-72-447 % similar (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-847 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-serine6368-20-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Boc-beta-cyclohexyl-D-alanine monohydrate127095-92-5 Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate135716-09-5

Elsewhere

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