tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate

C14H16F3NO3S — CID 19105090

IUPACtert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)s2)CC1=O
InChIInChI=1S/C14H16F3NO3S/c1-13(2,3)21-12(20)18-7-8(6-11(18)19)9-4-5-10(22-9)14(15,16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyHCNGLWPRGGTEIY-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 19105090) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate
PubChem CID19105090
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Nametert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)s2)CC1=O
InChIInChI=1S/C14H16F3NO3S/c1-13(2,3)21-12(20)18-7-8(6-11(18)19)9-4-5-10(22-9)14(15,16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyHCNGLWPRGGTEIY-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate (CID 19105090) is tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)s2)CC1=O.
What is the InChIKey of tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HCNGLWPRGGTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-13(2,3)21-12(20)18-7-8(6-11(18)19)9-4-5-10(22-9)14(15,16)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 335.35 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19105090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).