[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone

C19H19FN2O3 — CID 97459586

IUPAC[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H19FN2O3/c20-15-5-1-4-14(7-15)19(23)22-9-18(16-11-24-12-17(16)22)25-10-13-3-2-6-21-8-13/h1-8,16-18H,9-12H2/t16-,17+,18-/m0/s1
InChIKeyXHXQTNSAQYWNFD-KSZLIROESA-N
MW342.37 g/mol
LogP2.28
Rot. Bonds4

About [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone

[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone (PubChem CID 97459586) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone
PubChem CID97459586
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H19FN2O3/c20-15-5-1-4-14(7-15)19(23)22-9-18(16-11-24-12-17(16)22)25-10-13-3-2-6-21-8-13/h1-8,16-18H,9-12H2/t16-,17+,18-/m0/s1
InChIKeyXHXQTNSAQYWNFD-KSZLIROESA-N
XLogP2.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

3-[({1-[3-(2-Fluorophenyl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70712461
(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378636
phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419527
phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419561
cyclopenten-1-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419844
[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421058
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone
CID 97421108
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 97421110
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
CID 97421537
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 97421543
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-fluorophenyl)methanone
CID 97421547
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
CID 97421561

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone (CID 97459586) is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.
What is the InChIKey of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is XHXQTNSAQYWNFD-KSZLIROESA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-15-5-1-4-14(7-15)19(23)22-9-18(16-11-24-12-17(16)22)25-10-13-3-2-6-21-8-13/h1-8,16-18H,9-12H2/t16-,17+,18-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone?
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 342.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 97459586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).