(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid

C9H16N2O4 — CID 175775503

IUPAC(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
SMILESC1CN[C@@H]2CNC[C@@H]2C1.O=C(O)C(=O)O
InChIInChI=1S/C7H14N2.C2H2O4/c1-2-6-4-8-5-7(6)9-3-1;3-1(4)2(5)6/h6-9H,1-5H2;(H,3,4)(H,5,6)/t6-,7+;/m0./s1
InChIKeyZEYPMFFBAWYTIZ-UOERWJHTSA-N
MW216.24 g/mol
LogP-0.89
Rot. Bonds

About (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid

(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid (PubChem CID 175775503) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid.

Molecular Properties

Compound Name(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
PubChem CID175775503
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
SMILESC1CN[C@@H]2CNC[C@@H]2C1.O=C(O)C(=O)O
InChIInChI=1S/C7H14N2.C2H2O4/c1-2-6-4-8-5-7(6)9-3-1;3-1(4)2(5)6/h6-9H,1-5H2;(H,3,4)(H,5,6)/t6-,7+;/m0./s1
InChIKeyZEYPMFFBAWYTIZ-UOERWJHTSA-N
XLogP-0.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine
CID 154791283
(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
CID 67720271
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine
CID 82416494
(3R)-3-[(2R)-pyrrolidin-2-yl]piperidine
CID 40566318
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene
CID 156708878
2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine
CID 23282830
calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride
CID 174944173
2-cyclohexylpiperazine
CID 13489550
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid?
The IUPAC name of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid (CID 175775503) is (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid.
What is the SMILES notation for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid?
The canonical SMILES for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid is C1CN[C@@H]2CNC[C@@H]2C1.O=C(O)C(=O)O.
What is the InChIKey of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid?
The InChIKey is ZEYPMFFBAWYTIZ-UOERWJHTSA-N. The full InChI is InChI=1S/C7H14N2.C2H2O4/c1-2-6-4-8-5-7(6)9-3-1;3-1(4)2(5)6/h6-9H,1-5H2;(H,3,4)(H,5,6)/t6-,7+;/m0./s1.
What are the key properties of (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid?
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid has a molecular weight of 216.24 g/mol, XLogP of -0.89, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid is sourced from PubChem (CID 175775503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).