1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

C9H16N2O2 — CID 83817362

IUPAC1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCN1C(C(=O)O)CC2CNCCC21
InChIInChI=1S/C9H16N2O2/c1-11-7-2-3-10-5-6(7)4-8(11)9(12)13/h6-8,10H,2-5H2,1H3,(H,12,13)
InChIKeySETBXUSULKAECF-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.25
Rot. Bonds1

About 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 83817362) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID83817362
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCN1C(C(=O)O)CC2CNCCC21
InChIInChI=1S/C9H16N2O2/c1-11-7-2-3-10-5-6(7)4-8(11)9(12)13/h6-8,10H,2-5H2,1H3,(H,12,13)
InChIKeySETBXUSULKAECF-UHFFFAOYSA-N
XLogP-0.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 83817362) is 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is CN1C(C(=O)O)CC2CNCCC21.
What is the InChIKey of 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is SETBXUSULKAECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-11-7-2-3-10-5-6(7)4-8(11)9(12)13/h6-8,10H,2-5H2,1H3,(H,12,13).
What are the key properties of 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 83817362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).