ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate

C26H32ClF3N2O4 — CID 156529277

About ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate (PubChem CID 156529277) has the molecular formula C26H32ClF3N2O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
• PubChem CID: 156529277
• Molecular Formula: C26H32ClF3N2O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.20
• IUPAC Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1N[C@@H](c2cc(Cl)ccc2C)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H]1C(C)(C)C
• InChI: InChI=1S/C26H32ClF3N2O4/c1-7-35-24(33)21-19(25(3,4)5)22(20(32-21)18-11-17(27)9-8-14(18)2)36-13-15-10-16(26(28,29)30)12-31-23(15)34-6/h8-12,19-22,32H,7,13H2,1-6H3/t19-,20-,21-,22-/m0/s1
• InChIKey: RVHMDSVFUDFPNB-CMOCDZPBSA-N
• XLogP: 5.89
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate (CID 156529277) is ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2cc(Cl)ccc2C)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H]1C(C)(C)C.

What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?

The InChIKey is RVHMDSVFUDFPNB-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H32ClF3N2O4/c1-7-35-24(33)21-19(25(3,4)5)22(20(32-21)18-11-17(27)9-8-14(18)2)36-13-15-10-16(26(28,29)30)12-31-23(15)34-6/h8-12,19-22,32H,7,13H2,1-6H3/t19-,20-,21-,22-/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate has a molecular weight of 529.00 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5S)-3-tert-butyl-5-(5-chloro-2-methylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156529277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).