3-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 52636
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: N1(CC(CC1)(C(=O)O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)(N)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4-6,11H2,1-3H3,(H,13,14)
• InChIKey: RBVXSBGDNJDEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid; 3-AMINO-PYRROLIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 862372-66-5
• MDL Number: MFCD04115499
• PubChem SID: 162057399
• PubChem CID: 24730316

CALCULATED PROPERTIES

• Acid pKa: 2.1791823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3134534
• LogD (pH = 7.4): -2.3307602
• Log P: -2.31367
• Molar Refractivity: 56.3293 cm^3
• Polarizability: 22.460443 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%