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

• ChemBase ID: 21372
• Molecular Formular: C12H13ClN2O5
• Molecular Mass: 300.69502
• Monoisotopic Mass: 300.05129921
• SMILES: [N+](=O)(c1cc(c(OC2C[C@H](NC2)C(=O)OC)cc1)Cl)[O-]
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H13ClN2O5/c1-19-12(16)10-5-8(6-14-10)20-11-3-2-7(15(17)18)4-9(11)13/h2-4,8,10,14H,5-6H2,1H3/t8?,10-/m0/s1
• InChIKey: WTQAJTXGFCGIAG-HTLJXXAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688213
• PubChem SID: 160984679
• PubChem CID: 45075627

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7801265
• LogD (pH = 7.4): 1.7324975
• Log P: 1.7792355
• Molar Refractivity: 70.5407 cm^3
• Polarizability: 27.54301 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false