tert-butyl 3-(aminomethyl)-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-1-carboxylate

• ChemBase ID: 65949
• Molecular Formular: C15H29N3O4
• Molecular Mass: 315.40846
• Monoisotopic Mass: 315.21580642
• SMILES: N1(CC(CC1)(NC(=O)OC(C)(C)C)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(C1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O4/c1-13(2,3)21-11(19)17-15(9-16)7-8-18(10-15)12(20)22-14(4,5)6/h7-10,16H2,1-6H3,(H,17,19)
• InChIKey: ZRHMJNUBQJZECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)-3-[(tert-butoxycarbonyl)amino]pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(aminomethyl)-3-(tert-butoxy-carbonylamino)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22199286
• PubChem SID: 162031688
• PubChem CID: 71299209

CALCULATED PROPERTIES

• Acid pKa: 14.184162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.97758
• LogD (pH = 7.4): -0.5266079
• Log P: 0.8604149
• Molar Refractivity: 82.9173 cm^3
• Polarizability: 33.002422 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%