tert-butyl (2S)-2-({5-[(2,2-dimethoxyethyl)amino]-1H-1,2,3,4-tetrazol-1-yl}methyl)pyrrolidine-1-carboxylate

• ChemBase ID: 263342
• Molecular Formular: C15H28N6O4
• Molecular Mass: 356.42062
• Monoisotopic Mass: 356.21720341
• SMILES: n1(c(nnn1)NCC(OC)OC)C[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: COC(CNc1nnnn1C[C@@H]1CCCN1C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C15H28N6O4/c1-15(2,3)25-14(22)20-8-6-7-11(20)10-21-13(17-18-19-21)16-9-12(23-4)24-5/h11-12H,6-10H2,1-5H3,(H,16,17,19)/t11-/m0/s1
• InChIKey: USCVVZCWYXPTSA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-({5-[(2,2-dimethoxyethyl)amino]-1H-1,2,3,4-tetrazol-1-yl}methyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-({5-[(2,2-dimethoxyethyl)amino]-1,2,3,4-tetrazol-1-yl}methyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl (2S)-2-({5-[(2,2-dimethoxyethyl)amino]-1H-1,2,3,4-tetrazol-1-yl}methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD13196046
• PubChem SID: 164319252
• PubChem CID: 45792305

CALCULATED PROPERTIES

• Acid pKa: 14.20424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1260206
• LogD (pH = 7.4): 1.126021
• Log P: 1.126021
• Molar Refractivity: 104.957 cm^3
• Polarizability: 35.00779 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%