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

C15H21N3O3 — CID 79324219

IUPAC1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NC1CCN2CCCCC12
InChIInChI=1S/C15H21N3O3/c19-14(10-18-8-3-5-13(18)15(20)21)16-11-6-9-17-7-2-1-4-12(11)17/h3,5,8,11-12H,1-2,4,6-7,9-10H2,(H,16,19)(H,20,21)
InChIKeyZRKIZLSEAOWFIA-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.93
Rot. Bonds4

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

1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324219) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324219
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NC1CCN2CCCCC12
InChIInChI=1S/C15H21N3O3/c19-14(10-18-8-3-5-13(18)15(20)21)16-11-6-9-17-7-2-1-4-12(11)17/h3,5,8,11-12H,1-2,4,6-7,9-10H2,(H,16,19)(H,20,21)
InChIKeyZRKIZLSEAOWFIA-UHFFFAOYSA-N
XLogP0.93
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79322092
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-bromoacetamide
CID 63680826
1-[2-oxo-2-(piperidin-1-ylamino)ethyl]pyrrole-2-carboxylic acid
CID 83023632
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288085
2-[4-(aminomethyl)triazol-1-yl]-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 115459133
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324704
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide;dihydrochloride
CID 119857974
1-[2-(2-cyclopentyloxyethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325566
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-hydroxybutanamide
CID 79200616
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 96523023
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 99845883
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
CID 94869816

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324219) is 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)NC1CCN2CCCCC12.
What is the InChIKey of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is ZRKIZLSEAOWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(10-18-8-3-5-13(18)15(20)21)16-11-6-9-17-7-2-1-4-12(11)17/h3,5,8,11-12H,1-2,4,6-7,9-10H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).