tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate

C13H20N4O3 — CID 73013691

IUPACtert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)CC1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8-9,11H,4-7H2,1-3H3
InChIKeyFHKWIQQVFYABSA-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate (PubChem CID 73013691) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
PubChem CID73013691
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)CC1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8-9,11H,4-7H2,1-3H3
InChIKeyFHKWIQQVFYABSA-UHFFFAOYSA-N
XLogP1.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
CID 129497302
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
CID 163221928
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 134161790
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate (CID 73013691) is tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)CC1.
What is the InChIKey of tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate?
The InChIKey is FHKWIQQVFYABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 73013691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).