2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate

C32H43ClN2O6 — CID 140857589

About 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 140857589) has the molecular formula C32H43ClN2O6 and a molecular weight of 587.16 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 140857589
• Molecular Formula: C32H43ClN2O6
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2cccc(Cl)c2)N1C(=O)OC(C)C
• InChI: InChI=1S/C32H43ClN2O6/c1-8-39-30(36)27-25(32(4,5)6)28(40-18-23-15-22(20-11-9-12-20)17-34-29(23)38-7)26(21-13-10-14-24(33)16-21)35(27)31(37)41-19(2)3/h10,13-17,19-20,25-28H,8-9,11-12,18H2,1-7H3/t25-,26+,27+,28+/m1/s1
• InChIKey: ADCFGKAKHDUZHQ-UNFRKHOWSA-N
• XLogP: 7.09
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate (CID 140857589) is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2cccc(Cl)c2)N1C(=O)OC(C)C.

What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is ADCFGKAKHDUZHQ-UNFRKHOWSA-N. The full InChI is InChI=1S/C32H43ClN2O6/c1-8-39-30(36)27-25(32(4,5)6)28(40-18-23-15-22(20-11-9-12-20)17-34-29(23)38-7)26(21-13-10-14-24(33)16-21)35(27)31(37)41-19(2)3/h10,13-17,19-20,25-28H,8-9,11-12,18H2,1-7H3/t25-,26+,27+,28+/m1/s1.

What are the key properties of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate?

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 587.16 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chlorophenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).