ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate

C13H21N5O3 — CID 115458921

IUPACethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cc(CN)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-2-21-13(20)10-4-3-5-17(7-10)12(19)9-18-8-11(6-14)15-16-18/h8,10H,2-7,9,14H2,1H3
InChIKeyFEXWEGJSZUFUEU-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.46
Rot. Bonds5

About ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 115458921) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID115458921
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nameethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cc(CN)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-2-21-13(20)10-4-3-5-17(7-10)12(19)9-18-8-11(6-14)15-16-18/h8,10H,2-7,9,14H2,1H3
InChIKeyFEXWEGJSZUFUEU-UHFFFAOYSA-N
XLogP-0.46
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43406985
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 113314176
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
CID 42516187
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate (CID 115458921) is ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2cc(CN)nn2)C1.
What is the InChIKey of ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is FEXWEGJSZUFUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-2-21-13(20)10-4-3-5-17(7-10)12(19)9-18-8-11(6-14)15-16-18/h8,10H,2-7,9,14H2,1H3.
What are the key properties of ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 115458921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).