ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate

C13H21N5O3 — CID 31339749

IUPACethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCn2cncn2)CC1
InChIInChI=1S/C13H21N5O3/c1-2-21-13(20)17-6-3-11(4-7-17)16-12(19)5-8-18-10-14-9-15-18/h9-11H,2-8H2,1H3,(H,16,19)
InChIKeyRJRKLSYLDMVIQW-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.41
Rot. Bonds5

About ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate (PubChem CID 31339749) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate
PubChem CID31339749
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nameethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCn2cncn2)CC1
InChIInChI=1S/C13H21N5O3/c1-2-21-13(20)17-6-3-11(4-7-17)16-12(19)5-8-18-10-14-9-15-18/h9-11H,2-8H2,1H3,(H,16,19)
InChIKeyRJRKLSYLDMVIQW-UHFFFAOYSA-N
XLogP0.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate (CID 31339749) is ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCn2cncn2)CC1.
What is the InChIKey of ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate?
The InChIKey is RJRKLSYLDMVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-2-21-13(20)17-6-3-11(4-7-17)16-12(19)5-8-18-10-14-9-15-18/h9-11H,2-8H2,1H3,(H,16,19).
What are the key properties of ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 31339749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).