tert-butyl pyrazolidine-1-carboxylate

• ChemBase ID: 43060
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(N1NCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h9H,4-6H2,1-3H3
• InChIKey: MYFMFEXSUJUPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl pyrazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl pyrazolidine-1-carboxylate
• Synonyms: tert-butyl pyrazolidine-1-carboxylate; tert-Butyl 1-pyrazolidinecarboxylate; tert-Butyl pyrazolidine-1-carboxylate; Pyrazolidine, N1-BOC protected

Database IDs

• CAS Number: 57699-91-9
• MDL Number: MFCD09817426
• PubChem SID: 162047823
• PubChem CID: 21857793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6745864
• LogD (pH = 7.4): 0.68217605
• Log P: 0.6822737
• Molar Refractivity: 56.4998 cm^3
• Polarizability: 18.085934 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 0.816

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%