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

C12H18N4O3 — CID 43409437

IUPACethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)10-4-3-5-15(6-10)11(17)7-16-9-13-8-14-16/h8-10H,2-7H2,1H3
InChIKeyCHRDYLFAWVDNSF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.08
Rot. Bonds4

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

ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 43409437) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID43409437
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nameethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)10-4-3-5-15(6-10)11(17)7-16-9-13-8-14-16/h8-10H,2-7H2,1H3
InChIKeyCHRDYLFAWVDNSF-UHFFFAOYSA-N
XLogP0.08
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
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
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42192818
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate (CID 43409437) is ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2cncn2)C1.
What is the InChIKey of ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is CHRDYLFAWVDNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-19-12(18)10-4-3-5-15(6-10)11(17)7-16-9-13-8-14-16/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 43409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).