[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone

C19H19FN2O2 — CID 121247394

IUPAC[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1
InChIInChI=1S/C19H19FN2O2/c20-18-17(7-4-8-21-18)24-16-9-14-11-22(12-15(14)10-16)19(23)13-5-2-1-3-6-13/h1-8,14-16H,9-12H2/t14-,15+,16?
InChIKeyOCCDSYNWONYVCR-XYPWUTKMSA-N
MW326.37 g/mol
LogP3.15
Rot. Bonds3

About [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone

[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone (PubChem CID 121247394) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
PubChem CID121247394
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1
InChIInChI=1S/C19H19FN2O2/c20-18-17(7-4-8-21-18)24-16-9-14-11-22(12-15(14)10-16)19(23)13-5-2-1-3-6-13/h1-8,14-16H,9-12H2/t14-,15+,16?
InChIKeyOCCDSYNWONYVCR-XYPWUTKMSA-N
XLogP3.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 19438912
[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
CID 121247631
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 118739929
[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(4-phenylphenyl)methanone
CID 122247943
[4-(4-fluorophenyl)phenyl]-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157245
[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 167417830

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone (CID 121247394) is [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone?
The InChIKey is OCCDSYNWONYVCR-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-18-17(7-4-8-21-18)24-16-9-14-11-22(12-15(14)10-16)19(23)13-5-2-1-3-6-13/h1-8,14-16H,9-12H2/t14-,15+,16?.
What are the key properties of [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone?
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone has a molecular weight of 326.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 121247394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).