tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C30H50F3N3O4 — CID 123222280

IUPACtert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H50F3N3O4/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/h9-10,12-13,24-25H,5-8,11,14-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyREQNREAYFZTTLQ-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.97
Rot. Bonds17

About tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 123222280) has the molecular formula C30H50F3N3O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID123222280
Molecular FormulaC30H50F3N3O4
Molecular Weight573.74 g/mol
Exact Mass573.38
IUPAC Nametert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H50F3N3O4/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/h9-10,12-13,24-25H,5-8,11,14-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyREQNREAYFZTTLQ-UHFFFAOYSA-N
XLogP6.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.97
H-Bond Donors ≤ 52
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 tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 123222280) is tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is REQNREAYFZTTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50F3N3O4/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/h9-10,12-13,24-25H,5-8,11,14-23H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 573.74 g/mol, XLogP of 6.97, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123222280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).