tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

C14H20F3N5O3 — CID 125450892

IUPACtert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1n[nH]c(CNC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O3/c1-13(2,3)25-12(24)22-6-4-5-8(22)10-19-9(20-21-10)7-18-11(23)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,23)(H,19,20,21)/t8-/m1/s1
InChIKeySORJZVCWODNLOS-MRVPVSSYSA-N
MW363.34 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 125450892) has the molecular formula C14H20F3N5O3 and a molecular weight of 363.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID125450892
Molecular FormulaC14H20F3N5O3
Molecular Weight363.34 g/mol
Exact Mass363.15
IUPAC Nametert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1n[nH]c(CNC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O3/c1-13(2,3)25-12(24)22-6-4-5-8(22)10-19-9(20-21-10)7-18-11(23)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,23)(H,19,20,21)/t8-/m1/s1
InChIKeySORJZVCWODNLOS-MRVPVSSYSA-N
XLogP2.06
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (CID 125450892) is tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1n[nH]c(CNC(=O)C(F)(F)F)n1.
What is the InChIKey of tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is SORJZVCWODNLOS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H20F3N5O3/c1-13(2,3)25-12(24)22-6-4-5-8(22)10-19-9(20-21-10)7-18-11(23)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,23)(H,19,20,21)/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125450892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).