tert-butyl (3R)-3-aminopiperidine-1-carboxylate

• ChemBase ID: 63837
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1CCC[C@H](C1)N)OC(C)(C)C
• Canonical SMILES: N[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/t8-/m1/s1
• InChIKey: AKQXKEBCONUWCL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate
• Synonyms: (R)-Boc-3-piperidinamine; tert-Butyl (R)-3-aminopiperidine-1-carboxylate; (R)-1-Boc-3-Aminopiperidine; tert-Butyl (3R)-3-aminopiperidine-1-carboxylate; (3R)-3-Aminopiperidine, N1-BOC protected; (R)-1-Boc-3-piperidinamine; tert-Butyl (R)-3-amino-1-piperidinecarboxylate; (R)-(-)-3-Amino-1-Boc-piperidine; (R)-tert-Butyl 3-aminopiperidine-1-carboxylate; 1-Boc-3-aminopiperidine; 3-Amino-1-Boc-piperidine; (R)-3-氨基-1-Boc-哌啶; (R)-1-Boc-3-氨基哌啶; (R)-1-叔丁氧羰基-3-氨基哌啶; (R)-3-氨基-1-叔丁氧羰基哌啶; 3-氨基-1-Boc-哌啶

Database IDs

• CAS Number: 188111-79-7; 184637-48-7
• MDL Number: MFCD01861219; MFCD03094717
• PubChem SID: 24846120; 162029576
• PubChem CID: 1501974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4730
• Optical Rotation: [α]/D -28.5±2°, c = 1 in DMF; -28 (neat)

Safety Information

• Storage Warning: Air Sensitive; Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; ≥98.0% (TLC); 97%; 98%
• Empirical Formula (Hill Notation): C10H20N2O2