9H-fluoren-9-ylmethyl (3S)-3-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 142900
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO3/c21-13-9-10-20(11-13)19(22)23-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18,21H,9-12H2/t13-/m0/s1
• InChIKey: KPDNZJQVYQCDJW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl (3S)-3-hydroxypyrrolidine-1-carboxylate; (9H-fluoren-9-yl)methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• Synonyms: (S)-1-(9-Fluorenylmethoxycarbonyl)-3-pyrrolidinol; (S)-(+)-1-Fmoc-3-pyrrolidinol; (S)-(+)-1-Fmoc-3-hydroxypyrrolidine; (S)-1-FMOC-3-PYRROLIDINOL; (S)-1-芴甲氧羰酰基-3-吡咯烷醇; (S)-1-Fmoc-3-吡咯烷醇

Database IDs

• CAS Number: 215178-38-4
• MDL Number: MFCD01317842
• PubChem SID: 24884052; 162237126
• PubChem CID: 16217955

CALCULATED PROPERTIES

• Acid pKa: 14.821929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4803455
• LogD (pH = 7.4): 2.4803455
• Log P: 2.4803455
• Molar Refractivity: 87.7542 cm^3
• Polarizability: 35.22838 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C (dec.); 106-110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C19H19NO3

DETAILS

Sigma Aldrich - 654647

Packaging
1, 5 g in glass bottle