(3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 308595
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1([C@@H]2[C@H](CNC2)O)CCOCC1
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C8H16N2O2/c11-8-6-9-5-7(8)10-1-3-12-4-2-10/h7-9,11H,1-6H2/t7-,8-/m0/s1
• InChIKey: XTYNAFYREQNMKG-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: trans-4-(4-morpholinyl)-3-pyrrolidinol

Database IDs

• CAS Number: 1187339-81-6
• MDL Number: MFCD11053999

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.388954
• LogD (pH = 7.4): -3.7043762
• Log P: -1.1348273
• Molar Refractivity: 45.4507 cm^3
• Polarizability: 18.385439 Å^3
• Polar Surface Area: 44.73 Å^2