benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

C35H33NO5 — CID 71479639

About benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (PubChem CID 71479639) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
• PubChem CID: 71479639
• Molecular Formula: C35H33NO5
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.24
• IUPAC Name: benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C[C@@H]1[C@H](O)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H33NO5/c1-2-40-32(38)21-28-31(37)22-36(33(28)34(39)41-23-24-13-5-3-6-14-24)35(25-15-7-4-8-16-25)29-19-11-9-17-26(29)27-18-10-12-20-30(27)35/h3-20,28,31,33,37H,2,21-23H2,1H3/t28-,31-,33+/m1/s1
• InChIKey: PSMPXOPNALKDAW-RMZANEDDSA-N
• XLogP: 5.32
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (CID 71479639) is benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is CCOC(=O)C[C@@H]1[C@H](O)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?

The InChIKey is PSMPXOPNALKDAW-RMZANEDDSA-N. The full InChI is InChI=1S/C35H33NO5/c1-2-40-32(38)21-28-31(37)22-36(33(28)34(39)41-23-24-13-5-3-6-14-24)35(25-15-7-4-8-16-25)29-19-11-9-17-26(29)27-18-10-12-20-30(27)35/h3-20,28,31,33,37H,2,21-23H2,1H3/t28-,31-,33+/m1/s1.

What are the key properties of benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?

benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71479639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).