1-tert-butyl 3-ethyl (3S)-piperidine-1,3-dicarboxylate

• ChemBase ID: 142777
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: CCOC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
• InChIKey: YCXCRFGBFZTUSU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl (3S)-piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl (3S)-piperidine-1,3-dicarboxylate
• Synonyms: (S)-(+)-N-Boc-nipecotic acid ethyl ester; (S)-1-(tert-Butoxycarbonyl)-piperidine-3-carboxylic acid ethyl ester; (S)-1-(tert-Butyl) 3-ethyl 1,3-piperidinedicarboxylate; Ethyl (3S)-1-tert-butoxycarbonyl-3-piperidinecarboxylate; Ethyl (S)-N-Boc-piperidine-3-carboxylate; ETHYL (S)-N-BOC-PIPERIDINE-3-CARBOXYLATE; 1-Boc-L-nipecotic acid ethyl ester; Ethyl (S)-(+)-1-Boc-piperidine-3-carboxylate; Ethyl 1-Boc-L-nipecotate; (S)-(+)-N-Boc-哌啶甲酸乙酯; (S)-1,3-哌啶二甲酸 1-叔丁酯 3-乙酯; (S)-1-(叔丁氧基羰基)-哌啶-3-羧酸乙酯; 1-叔丁氧羰基-(3S)-3-哌啶甲酸乙酯; (S)-N-Boc-哌啶-3-甲酸乙酯

Database IDs

• CAS Number: 191599-51-6
• MDL Number: MFCD07374390
• PubChem SID: 162237003
• PubChem CID: 1514445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8220347
• LogD (pH = 7.4): 1.8220347
• Log P: 1.8220347
• Molar Refractivity: 67.4341 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C; 36-40°C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D +37, c = 1 in chloroform; +44 (c=1 in chloroform)

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - 696404

Packaging
1 g in glass bottle