ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate

C32H43ClN2O7 — CID 140857618

About ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 140857618) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 140857618
• Molecular Formula: C32H43ClN2O7
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.28
• IUPAC Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCCOc2cc(Cl)cnc2OC)[C@H](c2ccccc2C)N1C(=O)C1CCCCO1
• InChI: InChI=1S/C32H43ClN2O7/c1-7-39-31(37)27-25(32(3,4)5)28(42-17-16-41-24-18-21(33)19-34-29(24)38-6)26(22-13-9-8-12-20(22)2)35(27)30(36)23-14-10-11-15-40-23/h8-9,12-13,18-19,23,25-28H,7,10-11,14-17H2,1-6H3/t23?,25-,26+,27+,28+/m1/s1
• InChIKey: CSSRBWLALCLULM-DZYJFCFHSA-N
• XLogP: 5.56
• TPSA: 96.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate (CID 140857618) is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCCOc2cc(Cl)cnc2OC)[C@H](c2ccccc2C)N1C(=O)C1CCCCO1.

What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is CSSRBWLALCLULM-DZYJFCFHSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-7-39-31(37)27-25(32(3,4)5)28(42-17-16-41-24-18-21(33)19-34-29(24)38-6)26(22-13-9-8-12-20(22)2)35(27)30(36)23-14-10-11-15-40-23/h8-9,12-13,18-19,23,25-28H,7,10-11,14-17H2,1-6H3/t23?,25-,26+,27+,28+/m1/s1.

What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate?

ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 603.16 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).