1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

C13H19N5O3 — CID 66288085

IUPAC1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCN2CCCCC12
InChIInChI=1S/C13H19N5O3/c19-12(8-18-7-10(13(20)21)15-16-18)14-9-4-6-17-5-2-1-3-11(9)17/h7,9,11H,1-6,8H2,(H,14,19)(H,20,21)
InChIKeyCRGSSPONQJYJDA-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.28
Rot. Bonds4

About 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288085) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288085
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCN2CCCCC12
InChIInChI=1S/C13H19N5O3/c19-12(8-18-7-10(13(20)21)15-16-18)14-9-4-6-17-5-2-1-3-11(9)17/h7,9,11H,1-6,8H2,(H,14,19)(H,20,21)
InChIKeyCRGSSPONQJYJDA-UHFFFAOYSA-N
XLogP-0.28
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 115459133
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66291012
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-bromoacetamide
CID 63680826
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071
2-(3-amino-1,2,4-triazol-1-yl)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)acetamide
CID 54968497
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324219
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119857978
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 100839185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 66288085) is 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NC1CCN2CCCCC12.
What is the InChIKey of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is CRGSSPONQJYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c19-12(8-18-7-10(13(20)21)15-16-18)14-9-4-6-17-5-2-1-3-11(9)17/h7,9,11H,1-6,8H2,(H,14,19)(H,20,21).
What are the key properties of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).