(1S,3R,4R)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

• ChemBase ID: 136037
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@@H]2CC[C@H](N1C(=O)OC(C)(C)C)C2
• 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-/m1/s1
• InChIKey: IFAMSTPTNRJBRG-HRDYMLBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
• IUPAC Traditional name: (1S,3R,4R)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
• Synonyms: (3R)-N-Boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid; (3R)-N-Boc-2-氮杂双环[2.2.1]庚烷-3-羧酸

Database IDs

• CAS Number: 291775-53-6
• MDL Number: MFCD11656159
• PubChem SID: 162230308
• PubChem CID: 69804458

CALCULATED PROPERTIES

• Log P: 1.5818273
• Molar Refractivity: 60.0706 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9688637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04243001
• LogD (pH = 7.4): -1.5948285

PROPERTIES

Physical Property

• Melting Point: 148-153 °C
• Optical Rotation: [α]22/D +163°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 36/37/39-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H19NO4