methyl (2S)-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21280
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c3c(ccc2)CCCC3)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cccc2c1CCCC2
• InChI: InChI=1S/C16H21NO3/c1-19-16(18)14-9-12(10-17-14)20-15-8-4-6-11-5-2-3-7-13(11)15/h4,6,8,12,14,17H,2-3,5,7,9-10H2,1H3/t12?,14-/m0/s1
• InChIKey: INMKIZFGLBRAPH-PYMCNQPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(5,6,7,8-tetrahydro-1-naphthalenyloxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688401
• PubChem SID: 160984587
• PubChem CID: 45075582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6064527
• LogD (pH = 7.4): 2.6305583
• Log P: 2.687461
• Molar Refractivity: 75.8934 cm^3
• Polarizability: 30.099438 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false