1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid

C13H13N3O3 — CID 79325398

IUPAC1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCc1ccncc1
InChIInChI=1S/C13H13N3O3/c17-12(15-8-10-3-5-14-6-4-10)9-16-7-1-2-11(16)13(18)19/h1-7H,8-9H2,(H,15,17)(H,18,19)
InChIKeyOOHGQEOZEJCCGJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.90
Rot. Bonds5

About 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid

1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid (PubChem CID 79325398) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid
PubChem CID79325398
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCc1ccncc1
InChIInChI=1S/C13H13N3O3/c17-12(15-8-10-3-5-14-6-4-10)9-16-7-1-2-11(16)13(18)19/h1-7H,8-9H2,(H,15,17)(H,18,19)
InChIKeyOOHGQEOZEJCCGJ-UHFFFAOYSA-N
XLogP0.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325040
1-[2-[(4-methyl-3-pyridinyl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114957290
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325322
1-ethyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 141085829
1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324255
1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325564
1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107595265
1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324918
2-(8-fluoro-4-oxoquinolin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 43833298
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid (CID 79325398) is 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)NCc1ccncc1.
What is the InChIKey of 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is OOHGQEOZEJCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(15-8-10-3-5-14-6-4-10)9-16-7-1-2-11(16)13(18)19/h1-7H,8-9H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid?
1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).