tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate

C12H18N4O3 — CID 121208717

IUPACtert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)15-5-4-10(7-15)16-6-9(8-17)13-14-16/h6,8,10H,4-5,7H2,1-3H3
InChIKeyCPMFSSXZKFRCAC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.27
Rot. Bonds2

About tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 121208717) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID121208717
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)15-5-4-10(7-15)16-6-9(8-17)13-14-16/h6,8,10H,4-5,7H2,1-3H3
InChIKeyCPMFSSXZKFRCAC-UHFFFAOYSA-N
XLogP1.27
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.27
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 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
1-[(3S)-1-propanoylpyrrolidin-3-yl]triazole-4-carbaldehyde
CID 129497302
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
CID 19005932
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 134161790
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate (CID 121208717) is tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C=O)nn2)C1.
What is the InChIKey of tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is CPMFSSXZKFRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)15-5-4-10(7-15)16-6-9(8-17)13-14-16/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).