tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate

C11H18N4O2 — CID 19005932

IUPACtert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccnn2)C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-6-4-9(8-14)15-7-5-12-13-15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyMIZDSUBDFIKNDK-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 19005932) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID19005932
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccnn2)C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-6-4-9(8-14)15-7-5-12-13-15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyMIZDSUBDFIKNDK-UHFFFAOYSA-N
XLogP1.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate (CID 19005932) is tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccnn2)C1.
What is the InChIKey of tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is MIZDSUBDFIKNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-6-4-9(8-14)15-7-5-12-13-15/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 19005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).