3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate

C11H17NO4CAS 927679-54-7227.26 g/mol

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OONOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C11H17NO4
Molar mass
227.26 g/mol
Exact mass
227.1158 Da
logP
1.18Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
R, S, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
927679-54-7
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
InChIKey
GYEQQDCMLKKYGG-JIGDXULJNA-N
InChI
InChI=1/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+

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Names and synonyms

1 names
  • 3-Azabicyclo[3.1.0]hexane-3,6-dicarboxylic acid, 3-(1,1-dimethylethyl) ester, (1α,5α,6α)-

Work with 3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R,5S,6r)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid1401464-07-0Stereoisomer

Similar compounds

1-Boc-Azetidine-3-carboxylic acid142253-55-272 % similar (3S)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid140148-70-561 % similar 1-((tert-Butoxy)carbonyl)pyrrolidine-3-carboxylic acid59378-75-561 % similar (3R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid72925-16-761 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-360 % similar N-Boc-piperidine-4-carboxylic acid84358-13-460 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-360 % similar 1-((tert-Butoxy)carbonyl)piperidine-3-carboxylic acid71381-75-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1S,4R)-(-)-4-(Boc-amino)-2-cyclopentene-1-carboxylic acid151907-79-8 (+)-(1R,4S)-N-Boc-4-aminocyclopent-2-enecarboxylic acid151907-80-1 (1R,2S)-1-(((1,1-Dimethylethoxy)carbonyl)amino)-2-ethenylcyclopropanecarboxylic acid159622-10-3 N-Boc-L-trans-4,5-methanoproline197142-34-0 (1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic acid298716-03-7 N-Boc-3,4-dehydro-L-proline methyl ester74844-93-2 (S)-4-Methylene-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester84348-38-9

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