(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](1-15N)pyrrolidine-2-carboxylic acid

• ChemBase ID: 134829
• Molecular Formular: C20H19NO4
• Molecular Mass: 338.3625689
• Monoisotopic Mass: 338.12844299
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15N]1CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCC[15N]1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)/t18-/m0/s1/i21+1
• InChIKey: ZPGDWQNBZYOZTI-STBUMTBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](1-^1^5N)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](1-^1^5N)pyrrolidine-2-carboxylic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-proline-15N; L-Proline-15N N-Fmoc derivative; Fmoc-Pro-OH-15N; N-(9-芴甲氧羰基)-L-脯氨酸-15N; L-脯氨酸-15N N-Fmoc 衍生物; Fmoc-L-脯氨酸-15N

Database IDs

• MDL Number: MFCD01073533
• PubChem SID: 162229105
• PubChem CID: 45934245

CALCULATED PROPERTIES

• Acid pKa: 3.754516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5718478
• LogD (pH = 7.4): 0.03530121
• Log P: 3.3179827
• Molar Refractivity: 92.2662 cm^3
• Polarizability: 36.9484 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 338.36 by atom % calculation
• Empirical Formula (Hill Notation): C20H1915NO4

DETAILS

Sigma Aldrich - 589519

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.