methyl 4-[({[(tert-butoxy)carbonyl]amino}carbonyl)amino]piperidine-4-carboxylate

• ChemBase ID: 290096
• Molecular Formular: C13H23N3O5
• Molecular Mass: 301.33882
• Monoisotopic Mass: 301.16377085
• SMILES: O=C(C1(NC(=O)NC(=O)OC(C)(C)C)CCNCC1)OC
• Canonical SMILES: COC(=O)C1(CCNCC1)NC(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O5/c1-12(2,3)21-11(19)15-10(18)16-13(9(17)20-4)5-7-14-8-6-13/h14H,5-8H2,1-4H3,(H2,15,16,18,19)
• InChIKey: XDPCNIZPBOXBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({[(tert-butoxy)carbonyl]amino}carbonyl)amino]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 4-({[(tert-butoxycarbonyl)amino]carbonyl}amino)piperidine-4-carboxylate
• Synonyms: Methyl 4-(3-(tert-butoxycarbonyl)ureido)piperidine-4-carboxylate

Database IDs

• PubChem SID: 180675627
• PubChem CID: 66570711

CALCULATED PROPERTIES

• Acid pKa: 8.422096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1158736
• LogD (pH = 7.4): -1.8891753
• Log P: -1.0511142
• Molar Refractivity: 74.0843 cm^3
• Polarizability: 29.47243 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%