3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid

C13H21N3O4 — CID 103197292

IUPAC3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H21N3O4/c1-2-8(6-11(17)18)15-13(20)16-5-3-4-9-10(16)7-14-12(9)19/h8-10H,2-7H2,1H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyOEULPYZUGZBERB-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds4

About 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid

3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid (PubChem CID 103197292) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
PubChem CID103197292
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H21N3O4/c1-2-8(6-11(17)18)15-13(20)16-5-3-4-9-10(16)7-14-12(9)19/h8-10H,2-7H2,1H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyOEULPYZUGZBERB-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid (CID 103197292) is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid is CCC(CC(=O)O)NC(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid?
The InChIKey is OEULPYZUGZBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-8(6-11(17)18)15-13(20)16-5-3-4-9-10(16)7-14-12(9)19/h8-10H,2-7H2,1H3,(H,14,19)(H,15,20)(H,17,18).
What are the key properties of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid?
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 103197292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).