2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C15H17N3O4 — CID 67353760

IUPAC2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CC3=C(CN(C(=O)O)C3)C2)nc1
InChIInChI=1S/C15H17N3O4/c1-2-22-14(19)10-3-4-13(16-5-10)17-6-11-8-18(15(20)21)9-12(11)7-17/h3-5H,2,6-9H2,1H3,(H,20,21)
InChIKeyOULFFRFCFVLEGZ-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.37
Rot. Bonds3

About 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 67353760) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID67353760
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CC3=C(CN(C(=O)O)C3)C2)nc1
InChIInChI=1S/C15H17N3O4/c1-2-22-14(19)10-3-4-13(16-5-10)17-6-11-8-18(15(20)21)9-12(11)7-17/h3-5H,2,6-9H2,1H3,(H,20,21)
InChIKeyOULFFRFCFVLEGZ-UHFFFAOYSA-N
XLogP1.37
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-(cyclopentylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
CID 133390714
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 67353760) is 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is CCOC(=O)c1ccc(N2CC3=C(CN(C(=O)O)C3)C2)nc1.
What is the InChIKey of 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is OULFFRFCFVLEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-22-14(19)10-3-4-13(16-5-10)17-6-11-8-18(15(20)21)9-12(11)7-17/h3-5H,2,6-9H2,1H3,(H,20,21).
What are the key properties of 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 67353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).