[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone

C18H21FN2O3 — CID 97364856

IUPAC[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1C[C@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H21FN2O3/c19-13-7-3-9-20-17(13)24-15-11-21(14-8-4-10-23-16(14)15)18(22)12-5-1-2-6-12/h3,5,7,9,14-16H,1-2,4,6,8,10-11H2/t14-,15+,16+/m1/s1
InChIKeyDDYKNDQTQQEGBS-PMPSAXMXSA-N
MW332.38 g/mol
LogP2.47
Rot. Bonds3

About [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone

[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone (PubChem CID 97364856) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
PubChem CID97364856
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1C[C@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H21FN2O3/c19-13-7-3-9-20-17(13)24-15-11-21(14-8-4-10-23-16(14)15)18(22)12-5-1-2-6-12/h3,5,7,9,14-16H,1-2,4,6,8,10-11H2/t14-,15+,16+/m1/s1
InChIKeyDDYKNDQTQQEGBS-PMPSAXMXSA-N
XLogP2.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone with MolForge

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Related Compounds

[(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 124793765
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847232
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364853
[(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380765
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155864189
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 134690027
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124789820
1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834385

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The IUPAC name of [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone (CID 97364856) is [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1C[C@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The InChIKey is DDYKNDQTQQEGBS-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-13-7-3-9-20-17(13)24-15-11-21(14-8-4-10-23-16(14)15)18(22)12-5-1-2-6-12/h3,5,7,9,14-16H,1-2,4,6,8,10-11H2/t14-,15+,16+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 97364856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).