tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C10H16F3NO2 — CID 172626139

IUPACtert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-4-6(5-14-7)10(11,12)13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyKERRIIBHHXHIBU-RNFRBKRXSA-N
MW239.24 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 172626139) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID172626139
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Nametert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-4-6(5-14-7)10(11,12)13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyKERRIIBHHXHIBU-RNFRBKRXSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 172626139) is tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1.
What is the InChIKey of tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is KERRIIBHHXHIBU-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-4-6(5-14-7)10(11,12)13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 172626139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).