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

Epoxide Ether Ketone

Properties

Molecular formula: C₁₄H₂₅NO₄
Molar mass: 271.36 g/mol
Exact mass: 271.1784 Da
logP: 2.49Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P501

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

4 names

1,1-Dimethylethyl N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]carbamate
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 Boc-leu-OSu3392-09-455 % 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 Ethyl N-boc-4-methylpiperidine-4-carboxylate189442-87-3 (2S)-N-Boc-amino-non-8-enoic acid300831-21-4 (2S)-2-(((tert-Butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid37736-82-6

Elsewhere

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