chempirical

2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H19NO4CAS 291775-59-2241.29 g/mol

Open in Covalent MOL file
OONOHO
CarbamateCarboxylic acid

Properties

Molecular formula
C12H19NO4
Molar mass
241.29 g/mol
Exact mass
241.1314 Da
logP
1.86Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
291775-59-2
SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIKey
IFAMSTPTNRJBRG-YIZRAAEISA-N
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/s1

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Names and synonyms

2 names
  • 2-Azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 2-(1,1-dimethylethyl) ester, (1R,3S,4S)-
  • (1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Work with 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-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

Similar compounds

tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-851 % similar 1-Boc-azetidine-3-carboxylic acid142253-55-249 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate72925-16-748 % similar 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-947 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-347 % similar 1-(1,1-Dimethylethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate53100-44-047 % similar 3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate927679-54-747 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-746 % similar

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

Same formula

3-Ethoxycarbonylmethylene-azetidine-1-carboxylic acid tert-butyl ester1002355-96-5 (S)-5-Boc-5-azaspiro[2.4]heptane-6-carboxylic acid1129634-44-1

Elsewhere

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