tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H18F3NO4 — CID 156563420

IUPACtert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCOC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C11H18F3NO4/c1-9(2,3)19-8(17)15-5-7(16)10(6-15,18-4)11(12,13)14/h7,16H,5-6H2,1-4H3
InChIKeyYFJPYDYILFLAKO-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 156563420) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID156563420
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nametert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCOC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C11H18F3NO4/c1-9(2,3)19-8(17)15-5-7(16)10(6-15,18-4)11(12,13)14/h7,16H,5-6H2,1-4H3
InChIKeyYFJPYDYILFLAKO-UHFFFAOYSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 156563420) is tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is COC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is YFJPYDYILFLAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-9(2,3)19-8(17)15-5-7(16)10(6-15,18-4)11(12,13)14/h7,16H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-methoxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156563420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).