2-(4-carbamoylpiperidin-1-yl)acetic acid hydrate

• ChemBase ID: 144295
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: C1CN(CCC1C(=O)N)CC(=O)O.O
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)N.O
• InChI: InChI=1S/C8H14N2O3.H2O/c9-8(13)6-1-3-10(4-2-6)5-7(11)12;/h6H,1-5H2,(H2,9,13)(H,11,12);1H2
• InChIKey: CZWNDTURURLMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)acetic acid hydrate
• IUPAC Traditional name: (4-carbamoylpiperidin-1-yl)acetic acid hydrate
• Synonyms: [4-(Aminocarbonyl)piperidin-1-yl]acetic acid hydrate

Database IDs

• MDL Number: MFCD13193885
• PubChem SID: 162238510
• PubChem CID: 53398942

CALCULATED PROPERTIES

• Acid pKa: 1.5927012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7955403
• LogD (pH = 7.4): -3.7977667
• Log P: -3.7955725
• Molar Refractivity: 46.2768 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H16N2O4

DETAILS

Sigma Aldrich - CBR01002

Analysis Note
may contain up to 1.5 eq water and/or trace amounts NaCl
Other Notes
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Legal Information
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