tert-butyl 1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylate

• ChemBase ID: 140613
• Molecular Formular: C15H25NO4
• Molecular Mass: 283.3633
• Monoisotopic Mass: 283.17835829
• SMILES: CC(C)(C)OC(=O)C1(CC=CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC=CC1)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H25NO4/c1-13(2,3)19-11(17)15(9-7-8-10-15)16-12(18)20-14(4,5)6/h7-8H,9-10H2,1-6H3,(H,16,18)
• InChIKey: CDPAAIMSAXXWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylate
• IUPAC Traditional name: tert-butyl 1-[(tert-butoxycarbonyl)amino]cyclopent-3-ene-1-carboxylate
• Synonyms: 1-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-cyclopentene-1-carboxylic acid 1,1-dimethylethyl ester; tert-Butyl 1-(Boc-amino)-3-cyclopentene-1-carboxylate; 1-[[(1,1-二甲基乙氧基)羰基]氨基]-3-环戊烯-1-羧酸 1,1-二甲基乙酯; 1-(叔丁氧基羰基氨基)-3-环戊烯-1-羧酸叔丁酯

Database IDs

• CAS Number: 521964-59-0
• MDL Number: MFCD08460299
• PubChem SID: 24885741; 162234855
• PubChem CID: 16218384

CALCULATED PROPERTIES

• Acid pKa: 13.50328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7654028
• LogD (pH = 7.4): 2.7654026
• Log P: 2.7654028
• Molar Refractivity: 77.0207 cm^3
• Polarizability: 30.075449 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H25NO4

DETAILS

Sigma Aldrich - 683000

Packaging
500 mg in glass bottle