tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C13H18F3N5O3 — CID 95284984

IUPACtert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N5O3/c1-12(2,3)24-11(23)21-6-4-5-7(21)8(22)17-10-18-9(19-20-10)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19,20,22)/t7-/m1/s1
InChIKeyFQIMGYRXJLMXST-SSDOTTSWSA-N
MW349.31 g/mol
LogP2.16
Rot. Bonds2

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

tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95284984) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95284984
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Nametert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N5O3/c1-12(2,3)24-11(23)21-6-4-5-7(21)8(22)17-10-18-9(19-20-10)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19,20,22)/t7-/m1/s1
InChIKeyFQIMGYRXJLMXST-SSDOTTSWSA-N
XLogP2.16
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 53567817
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CID 75466911
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CID 95287484
CID 95287484
CID 95287485
CID 95287485
CID 119263999
CID 119263999
CID 119264000
CID 119264000
CID 120346759
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CID 120346760
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CID 125450892
CID 125450892

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 95284984) is tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FQIMGYRXJLMXST-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-12(2,3)24-11(23)21-6-4-5-7(21)8(22)17-10-18-9(19-20-10)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19,20,22)/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 2.16, 2 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-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95284984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).