Di-tert-butyl iminodiacetate

C₁₂H₂₃NO₄CAS 85916-13-8245.32 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₁₂H₂₃NO₄
Molar mass: 245.32 g/mol
Exact mass: 245.1627 Da
logP: 1.26Crippen estimate
Polar surface area: 64.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

85916-13-8

SMILES

CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C

InChIKey

SMXMBXPLRFTROI-UHFFFAOYSA-N

InChI

InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6/h13H,7-8H2,1-6H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

DI-T-Butyl iminodiacetate

Work with Di-tert-butyl iminodiacetate

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

1,3-Bis(1,1-dimethylethyl) propanedioate541-16-263 % similar Sarcosine t-butyl ester hydrochloride5616-81-962 % similar tert-Butyl propionate20487-40-558 % similar tert-Butyl chloroacetate107-59-556 % similar tert-Butyl 2-hydroxyacetate50595-15-856 % similar tert-Butyl bromoacetate5292-43-356 % similar GLYCINE t-BUTYL ESTER6456-74-256 % similar tert-Butyl acetoacetate1694-31-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-4 Boc-L-beta-homoleucine132549-43-0 (3R,4S)-3-(((tert-Butoxy)carbonyl)amino)-4-methylhexanoic acid218608-82-3 Boc-N-methyl-L-isoleucine52498-32-5 Boc-N-methyl-L-leucine53363-89-6 7-(((tert-Butoxy)carbonyl)amino)heptanoic acid60142-89-4 Boc-leu-ome63096-02-6

Elsewhere

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