tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C32H45NO5 — CID 11103357

About tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11103357) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
• PubChem CID: 11103357
• Molecular Formula: C32H45NO5
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.33
• IUPAC Name: tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
• SMILES: CCCCCCCCC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45NO5/c1-5-6-7-8-9-10-17-22-27-28(36-23-25-18-13-11-14-19-25)29(37-24-26-20-15-12-16-21-26)30(34)33(27)31(35)38-32(2,3)4/h11-16,18-21,27-29H,5-10,17,22-24H2,1-4H3/t27-,28+,29-/m0/s1
• InChIKey: RHUIHHSTZJZWGF-NHKHRBQYSA-N
• XLogP: 7.44
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11103357) is tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CCCCCCCCC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

The InChIKey is RHUIHHSTZJZWGF-NHKHRBQYSA-N. The full InChI is InChI=1S/C32H45NO5/c1-5-6-7-8-9-10-17-22-27-28(36-23-25-18-13-11-14-19-25)29(37-24-26-20-15-12-16-21-26)30(34)33(27)31(35)38-32(2,3)4/h11-16,18-21,27-29H,5-10,17,22-24H2,1-4H3/t27-,28+,29-/m0/s1.

What are the key properties of tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?

tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 523.71 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11103357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).