(2S,4S)-4-azido-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142826
• Molecular Formular: C22H39N5O4
• Molecular Mass: 437.57616
• Monoisotopic Mass: 437.30020475
• SMILES: CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.[N-]=[N+]=N[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H23N.C10H16N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)18-9(17)14-5-6(12-13-11)4-7(14)8(15)16/h11-13H,1-10H2;6-7H,4-5H2,1-3H3,(H,15,16)/t;6-,7-/m.0/s1
• InChIKey: XYLCLQGQCINCLJ-BLOLRMMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-azido-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S,4S)-4-azido-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid; dicha
• Synonyms: (2S,4S)-N-Boc-4-azidopyrrolidine-2-carboxylic acid (dicyclohexylammonium) salt; N-Boc-cis-4-azido-L-proline (dicyclohexylammonium) salt; (2S,4S)-N-Boc-4-叠氮吡咯烷-2-羧酸 二环己基铵盐; N-Boc-顺式-4-叠氮-L-脯氨酸 二环己基铵盐

Database IDs

• MDL Number: MFCD16875688
• Beilstein Number: 5977215
• PubChem SID: 162237052
• PubChem CID: 71310794

CALCULATED PROPERTIES

• Acid pKa: 3.5954752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1550695
• LogD (pH = 7.4): -2.5999603
• Log P: 0.8586985
• Molar Refractivity: 60.6698 cm^3
• Polarizability: 23.309856 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -10.0±1.0°, c = 1 in ethanol

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC); 98.0-102.0% (NT)
• Empirical Formula (Hill Notation): C22H39N5O4

DETAILS

Sigma Aldrich - 713643

Packaging
500 mg in glass bottle