tert-butyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate

• ChemBase ID: 144511
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H]1CCN(C1)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)26-13-12-16(14-26)25-22(27)29-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,25,27)/t16-/m0/s1
• InChIKey: WTCWZRXHMNBOCY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate
• Synonyms: (S)-(+)-1-(tert-Butoxycarbonyl)-3-N-(9-fluorenylmethoxycarbonyl)aminopyrrolidine; (S)-(+)-N-Boc-3-N-Fmoc-aminopyrrolidine; (S)-(+)-1-(叔丁氧羰基)-3-N-(9-芴甲氧羰基)氨基吡咯烷; (S)-(+)-N-Boc-3-N-Fmoc-氨基吡咯烷

Database IDs

• CAS Number: 307531-88-0
• MDL Number: MFCD07369742
• PubChem SID: 24883839; 162238724
• PubChem CID: 16217913

CALCULATED PROPERTIES

• Acid pKa: 14.665803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.865561
• LogD (pH = 7.4): 3.865561
• Log P: 3.865561
• Molar Refractivity: 114.2847 cm^3
• Polarizability: 45.708004 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-180 °C (DSC)
• Optical Rotation: [α]20/D +6.0±3°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H28N2O4

DETAILS

Sigma Aldrich - 651559

Packaging
1, 5 g in glass bottle