(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one

C7H12N2O — CID 91654543

IUPAC(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2NCCC[C@@H]12
InChIInChI=1S/C7H12N2O/c10-7-5-2-1-3-8-6(5)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyCRYMABXXBCKOLG-PHDIDXHHSA-N
MW140.19 g/mol
LogP-0.52
Rot. Bonds

About (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 91654543) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID91654543
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@H]2NCCC[C@@H]12
InChIInChI=1S/C7H12N2O/c10-7-5-2-1-3-8-6(5)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyCRYMABXXBCKOLG-PHDIDXHHSA-N
XLogP-0.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one (CID 91654543) is (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@H]2NCCC[C@@H]12.
What is the InChIKey of (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CRYMABXXBCKOLG-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H12N2O/c10-7-5-2-1-3-8-6(5)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 140.19 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 91654543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).