methyl (2S)-3,3-dimethyl-2-(1H-pyrrol-1-yl)butanoate

• ChemBase ID: 41663
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: n1([C@H](C(=O)OC)C(C)(C)C)cccc1
• Canonical SMILES: COC(=O)[C@H](C(C)(C)C)n1cccc1
• InChI: InChI=1S/C11H17NO2/c1-11(2,3)9(10(13)14-4)12-7-5-6-8-12/h5-9H,1-4H3/t9-/m1/s1
• InChIKey: MZNZQYIWCYSXPB-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3,3-dimethyl-2-(1H-pyrrol-1-yl)butanoate
• IUPAC Traditional name: methyl (2S)-3,3-dimethyl-2-(pyrrol-1-yl)butanoate
• Synonyms: Methyl 3,3-dimethyl-2-(1H-pyrrol-1-yl)butanoate

Database IDs

• MDL Number: MFCD01316055
• PubChem SID: 162046426
• PubChem CID: 1480113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7349436
• LogD (pH = 7.4): 2.7349436
• Log P: 2.7349436
• Molar Refractivity: 54.4548 cm^3
• Polarizability: 21.68786 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%