[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone

C19H24F2N2O2 — CID 97421582

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H24F2N2O2/c20-19(21)8-14(9-19)17(24)23-10-15-4-3-6-18(15,12-23)13-25-11-16-5-1-2-7-22-16/h1-2,5,7,14-15H,3-4,6,8-13H2/t15-,18+/m1/s1
InChIKeyRTEGNVYICVUDFU-QAPCUYQASA-N
MW350.41 g/mol
LogP3.27
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 97421582) has the molecular formula C19H24F2N2O2 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID97421582
Molecular FormulaC19H24F2N2O2
Molecular Weight350.41 g/mol
Exact Mass350.18
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H24F2N2O2/c20-19(21)8-14(9-19)17(24)23-10-15-4-3-6-18(15,12-23)13-25-11-16-5-1-2-7-22-16/h1-2,5,7,14-15H,3-4,6,8-13H2/t15-,18+/m1/s1
InChIKeyRTEGNVYICVUDFU-QAPCUYQASA-N
XLogP3.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone (CID 97421582) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone is O=C(C1CC(F)(F)C1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is RTEGNVYICVUDFU-QAPCUYQASA-N. The full InChI is InChI=1S/C19H24F2N2O2/c20-19(21)8-14(9-19)17(24)23-10-15-4-3-6-18(15,12-23)13-25-11-16-5-1-2-7-22-16/h1-2,5,7,14-15H,3-4,6,8-13H2/t15-,18+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 350.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 97421582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).