(2S)-1-[(tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 157365
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: CC(C)(C)OC(=O)N1CCC[C@]1(CC=C)C(=O)O
• Canonical SMILES: C=CC[C@@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/t13-/m1/s1
• InChIKey: ZTMLHNDSVVOEEH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (S)-2-Allyl-1-Boc-2-pyrrolidinecarboxylic acid; Boc-α-allyl-D-proline; Boc-(S)-α-allyl-Pro-OH; (S)-2-烯丙基-1-Boc-吡咯烷-2-羧酸; Boc-α-烯丙基-D-脯氨酸; Boc-(S)-α-烯丙基脯氨酸

Database IDs

• CAS Number: 706806-59-9
• MDL Number: MFCD06659382
• PubChem SID: 162251502; 24845924
• PubChem CID: 7145647

CALCULATED PROPERTIES

• Acid pKa: 4.067942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83754975
• LogD (pH = 7.4): -0.8368929
• Log P: 2.2819207
• Molar Refractivity: 66.9418 cm^3
• Polarizability: 26.163534 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C13H21NO4