(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C13H17N3O2 — CID 124789131

IUPAC(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1ncccc1CN1CC[C@@H]2NC(=O)C[C@H]21
InChIInChI=1S/C13H17N3O2/c1-18-13-9(3-2-5-14-13)8-16-6-4-10-11(16)7-12(17)15-10/h2-3,5,10-11H,4,6-8H2,1H3,(H,15,17)/t10-,11+/m0/s1
InChIKeyCEWXFQLGBIZMIW-WDEREUQCSA-N
MW247.30 g/mol
LogP0.55
Rot. Bonds3

About (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124789131) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID124789131
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1ncccc1CN1CC[C@@H]2NC(=O)C[C@H]21
InChIInChI=1S/C13H17N3O2/c1-18-13-9(3-2-5-14-13)8-16-6-4-10-11(16)7-12(17)15-10/h2-3,5,10-11H,4,6-8H2,1H3,(H,15,17)/t10-,11+/m0/s1
InChIKeyCEWXFQLGBIZMIW-WDEREUQCSA-N
XLogP0.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 97458886
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338611
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795449
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
3-bromo-1-[(2-methoxy-3-pyridinyl)methyl]pyridin-2-one
CID 114761443
ethyl 2-[(2R)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]acetate
CID 100698900
4-(bromomethyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168504283
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457922

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 124789131) is (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is COc1ncccc1CN1CC[C@@H]2NC(=O)C[C@H]21.
What is the InChIKey of (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is CEWXFQLGBIZMIW-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-13-9(3-2-5-14-13)8-16-6-4-10-11(16)7-12(17)15-10/h2-3,5,10-11H,4,6-8H2,1H3,(H,15,17)/t10-,11+/m0/s1.
What are the key properties of (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 247.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124789131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).