1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate

C28H49NO4 — CID 137379686

IUPAC1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(30)25-22-21-23-29(25)27(31)33-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m0/s1
InChIKeyTXBVQFSBJAUFRZ-YMVLYFQPSA-N
MW463.70 g/mol
LogP7.74
Rot. Bonds16

About 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 137379686) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID137379686
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Name1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(30)25-22-21-23-29(25)27(31)33-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m0/s1
InChIKeyTXBVQFSBJAUFRZ-YMVLYFQPSA-N
XLogP7.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 137379686) is 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is TXBVQFSBJAUFRZ-YMVLYFQPSA-N. The full InChI is InChI=1S/C28H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(30)25-22-21-23-29(25)27(31)33-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 463.70 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 137379686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).