3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid

C10H14N2O3 — CID 175123275

IUPAC3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CC2=CCNCC2C1
InChIInChI=1S/C10H14N2O3/c13-9(3-10(14)15)12-5-7-1-2-11-4-8(7)6-12/h1,8,11H,2-6H2,(H,14,15)
InChIKeyNITIQWREMHDQHZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.55
Rot. Bonds2

About 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid

3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid (PubChem CID 175123275) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid
PubChem CID175123275
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CC2=CCNCC2C1
InChIInChI=1S/C10H14N2O3/c13-9(3-10(14)15)12-5-7-1-2-11-4-8(7)6-12/h1,8,11H,2-6H2,(H,14,15)
InChIKeyNITIQWREMHDQHZ-UHFFFAOYSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid (CID 175123275) is 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CC2=CCNCC2C1.
What is the InChIKey of 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid?
The InChIKey is NITIQWREMHDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-9(3-10(14)15)12-5-7-1-2-11-4-8(7)6-12/h1,8,11H,2-6H2,(H,14,15).
What are the key properties of 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid?
3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid has a molecular weight of 210.23 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 175123275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).