tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate

C13H22F3NO3 — CID 81003157

IUPACtert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-11(18)10-5-4-6-17(10)7-8-19-9-13(14,15)16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyNFXPNOCUWIKFGC-JTQLQIEISA-N
MW297.32 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate (PubChem CID 81003157) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
PubChem CID81003157
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-11(18)10-5-4-6-17(10)7-8-19-9-13(14,15)16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyNFXPNOCUWIKFGC-JTQLQIEISA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate (CID 81003157) is tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CCOCC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is NFXPNOCUWIKFGC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-12(2,3)20-11(18)10-5-4-6-17(10)7-8-19-9-13(14,15)16/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).