2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

C18H19F6NO4 — CID 164669784

IUPAC2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO4/c1-16(2,3)29-15(27)25-6-4-5-13(25)14(26)28-12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h7-9,13H,4-6H2,1-3H3
InChIKeyWSVAENBGIOJPAM-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.03
Rot. Bonds2

About 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (PubChem CID 164669784) has the molecular formula C18H19F6NO4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
PubChem CID164669784
Molecular FormulaC18H19F6NO4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO4/c1-16(2,3)29-15(27)25-6-4-5-13(25)14(26)28-12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h7-9,13H,4-6H2,1-3H3
InChIKeyWSVAENBGIOJPAM-UHFFFAOYSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (CID 164669784) is 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is WSVAENBGIOJPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO4/c1-16(2,3)29-15(27)25-6-4-5-13(25)14(26)28-12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 427.34 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 164669784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).