tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

C13H20N4O3 — CID 129493782

IUPACtert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C=O)nn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-6-4-5-11(17)8-16-7-10(9-18)14-15-16/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeyCBWWUAVWNKVWHN-LLVKDONJSA-N
MW280.33 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 129493782) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID129493782
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C=O)nn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-6-4-5-11(17)8-16-7-10(9-18)14-15-16/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1
InChIKeyCBWWUAVWNKVWHN-LLVKDONJSA-N
XLogP1.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.49
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 (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474
tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97184481
1-[[(2S)-1-propylpyrrolidin-2-yl]methyl]triazole-4-carbaldehyde
CID 129493606
1-[(1-propylpyrrolidin-2-yl)methyl]triazole-4-carbaldehyde
CID 121208626
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 70841330
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2R)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735559

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 129493782) is tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C=O)nn1.
What is the InChIKey of tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is CBWWUAVWNKVWHN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)17-6-4-5-11(17)8-16-7-10(9-18)14-15-16/h7,9,11H,4-6,8H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).