tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C15H20F4N4O3 — CID 126653977

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C15H20F4N4O3/c1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19/h4-5,9-10H,6-8H2,1-3H3,(H,20,21,24)/t9-,10+/m1/s1
InChIKeyHRGXVNUMASKHAQ-ZJUUUORDSA-N
MW380.34 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126653977) has the molecular formula C15H20F4N4O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126653977
Molecular FormulaC15H20F4N4O3
Molecular Weight380.34 g/mol
Exact Mass380.15
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C15H20F4N4O3/c1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19/h4-5,9-10H,6-8H2,1-3H3,(H,20,21,24)/t9-,10+/m1/s1
InChIKeyHRGXVNUMASKHAQ-ZJUUUORDSA-N
XLogP2.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 126653977) is tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HRGXVNUMASKHAQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H20F4N4O3/c1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19/h4-5,9-10H,6-8H2,1-3H3,(H,20,21,24)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).