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

C12H19N3O5 — CID 103197401

IUPAC2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H19N3O5/c16-10(17)7-20-5-3-13-12(19)15-4-1-2-8-9(15)6-14-11(8)18/h8-9H,1-7H2,(H,13,19)(H,14,18)(H,16,17)
InChIKeyHRRYEIPAJANWET-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.99
Rot. Bonds5

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

2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid (PubChem CID 103197401) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
PubChem CID103197401
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H19N3O5/c16-10(17)7-20-5-3-13-12(19)15-4-1-2-8-9(15)6-14-11(8)18/h8-9H,1-7H2,(H,13,19)(H,14,18)(H,16,17)
InChIKeyHRRYEIPAJANWET-UHFFFAOYSA-N
XLogP-0.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)ethoxy]acetic acid
CID 82750342
3-methyl-3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197268
2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
CID 103197284
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
CID 103197292
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103197357
N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103197422
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid (CID 103197401) is 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid is O=C(O)COCCNC(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is HRRYEIPAJANWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c16-10(17)7-20-5-3-13-12(19)15-4-1-2-8-9(15)6-14-11(8)18/h8-9H,1-7H2,(H,13,19)(H,14,18)(H,16,17).
What are the key properties of 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 285.30 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 103197401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).