(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate

C9H15N5O3 — CID 149171191

IUPAC(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
SMILESNCC1=CNNN1C(=O)OC1CCC(C=O)N1
InChIInChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2
InChIKeyWZCASSFTABUJMD-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.48
Rot. Bonds3

About (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate

(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate (PubChem CID 149171191) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate.

Molecular Properties

Compound Name(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
PubChem CID149171191
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
SMILESNCC1=CNNN1C(=O)OC1CCC(C=O)N1
InChIInChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2
InChIKeyWZCASSFTABUJMD-UHFFFAOYSA-N
XLogP-1.48
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate
CID 11063343
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CID 81317741
N-cyclopropyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 26054636
[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl acetate
CID 167090767
2-[4-(aminomethyl)phenoxy]-N-cyclopropyl-N-ethylacetamide
CID 43263738
N-(3-aminopropyl)-N-cyclopropyl-2-phenoxyacetamide
CID 43136742
2-amino-N-cyclobutyl-N-(2-oxoethyl)acetamide
CID 54436193
2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
CID 61102889
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate
CID 173408992
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
4-benzylsulfanylazetidine-2-carbaldehyde
CID 174385800

Frequently Asked Questions

What is the IUPAC name of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The IUPAC name of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate (CID 149171191) is (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate.
What is the SMILES notation for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The canonical SMILES for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate is NCC1=CNNN1C(=O)OC1CCC(C=O)N1.
What is the InChIKey of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The InChIKey is WZCASSFTABUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2.
What are the key properties of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate has a molecular weight of 241.25 g/mol, XLogP of -1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate is sourced from PubChem (CID 149171191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).