tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C30H52F3N3O4 — CID 148834593

About tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 148834593) has the molecular formula C30H52F3N3O4 and a molecular weight of 575.76 g/mol. Its IUPAC name is tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
• PubChem CID: 148834593
• Molecular Formula: C30H52F3N3O4
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.39
• IUPAC Name: tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCNC(O)C1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H52F3N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-26(37)25-22-24(35-27(38)30(31,32)33)23-36(25)28(39)40-29(2,3)4/h9-10,12-13,24-26,34,37H,5-8,11,14-23H2,1-4H3,(H,35,38)/b10-9-,13-12-/t24-,25?,26?/m0/s1
• InChIKey: OUINZOWBMYEEDJ-HMCOLWGYSA-N
• XLogP: 6.76
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 148834593) is tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCNC(O)C1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?

The InChIKey is OUINZOWBMYEEDJ-HMCOLWGYSA-N. The full InChI is InChI=1S/C30H52F3N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-26(37)25-22-24(35-27(38)30(31,32)33)23-36(25)28(39)40-29(2,3)4/h9-10,12-13,24-26,34,37H,5-8,11,14-23H2,1-4H3,(H,35,38)/b10-9-,13-12-/t24-,25?,26?/m0/s1.

What are the key properties of tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?

tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 575.76 g/mol, XLogP of 6.76, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-[hydroxy-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]methyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 148834593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).