methyl (2S)-4-(4-chloro-2-cyclohexylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21363
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: c1(c(OC2C[C@H](NC2)C(=O)OC)ccc(c1)Cl)C1CCCCC1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1C1CCCCC1)Cl
• InChI: InChI=1S/C18H24ClNO3/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12/h7-9,12,14,16,20H,2-6,10-11H2,1H3/t14?,16-/m0/s1
• InChIKey: XGXYLMFBFOYIMB-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(4-chloro-2-cyclohexylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(4-chloro-2-cyclohexylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(4-chloro-2-cyclohexylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688202
• PubChem SID: 160984670
• PubChem CID: 45075620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8832278
• LogD (pH = 7.4): 3.8986714
• Log P: 3.9542406
• Molar Refractivity: 89.4076 cm^3
• Polarizability: 35.728817 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false