2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetic acid

• ChemBase ID: 136382
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: CC(C)(C)OC(=O)NCC1(COC1)CC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(COC1)CC(=O)O
• InChI: InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(4-8(13)14)6-16-7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: HVEKIHJCDPRFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(tert-butoxy)carbonyl]amino}methyl)oxetan-3-yl]acetic acid
• IUPAC Traditional name: (3-{[(tert-butoxycarbonyl)amino]methyl}oxetan-3-yl)acetic acid
• Synonyms: (3-{[(tert-Butoxycarbonyl)amino]methyl}-3-oxetanyl)acetic acid

Database IDs

• MDL Number: MFCD14586426
• PubChem SID: 162230652
• PubChem CID: 71309768

CALCULATED PROPERTIES

• Acid pKa: 4.3671455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94854563
• LogD (pH = 7.4): -2.6996791
• Log P: 0.2134307
• Molar Refractivity: 59.2398 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H19NO5

DETAILS

Sigma Aldrich - L500305

Other Notes
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