1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate

C18H22F3NO5 — CID 175819095

IUPAC1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO5/c1-17(2,3)27-16(24)22-10-13(9-14(22)15(23)25-4)26-12-7-5-11(6-8-12)18(19,20)21/h5-8,13-14H,9-10H2,1-4H3
InChIKeyBKJHCCHKJTTYCS-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.64
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 175819095) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID175819095
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO5/c1-17(2,3)27-16(24)22-10-13(9-14(22)15(23)25-4)26-12-7-5-11(6-8-12)18(19,20)21/h5-8,13-14H,9-10H2,1-4H3
InChIKeyBKJHCCHKJTTYCS-UHFFFAOYSA-N
XLogP3.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate (CID 175819095) is 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is BKJHCCHKJTTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-17(2,3)27-16(24)22-10-13(9-14(22)15(23)25-4)26-12-7-5-11(6-8-12)18(19,20)21/h5-8,13-14H,9-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 389.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 175819095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).