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

C18H24N2O4 — CID 97459605

IUPAC[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C18H24N2O4/c21-18(14-3-6-22-7-4-14)20-9-17(15-11-23-12-16(15)20)24-10-13-2-1-5-19-8-13/h1-2,5,8,14-17H,3-4,6-7,9-12H2/t15-,16+,17-/m0/s1
InChIKeyKPKXLCJCKYMWTO-BBWFWOEESA-N
MW332.40 g/mol
LogP1.25
Rot. Bonds4

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

[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)methanone (PubChem CID 97459605) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 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]-(oxan-4-yl)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]-(oxan-4-yl)methanone
PubChem CID97459605
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C18H24N2O4/c21-18(14-3-6-22-7-4-14)20-9-17(15-11-23-12-16(15)20)24-10-13-2-1-5-19-8-13/h1-2,5,8,14-17H,3-4,6-7,9-12H2/t15-,16+,17-/m0/s1
InChIKeyKPKXLCJCKYMWTO-BBWFWOEESA-N
XLogP1.25
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[({1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-3-yl}oxy)methyl]pyridine
CID 56876952
3-({[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine
CID 70770300
5-{3-Oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-3-isoxazolol
CID 70785291
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97366020
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone
CID 97366262
(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378636
(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378639
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380701
1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97380805
[(4aS,7S,7aS)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97388116
cyclopropyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419539
cyclopenten-1-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419844

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]-(oxan-4-yl)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]-(oxan-4-yl)methanone (CID 97459605) is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)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]-(oxan-4-yl)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]-(oxan-4-yl)methanone is O=C(C1CCOCC1)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]-(oxan-4-yl)methanone?
The InChIKey is KPKXLCJCKYMWTO-BBWFWOEESA-N. The full InChI is InChI=1S/C18H24N2O4/c21-18(14-3-6-22-7-4-14)20-9-17(15-11-23-12-16(15)20)24-10-13-2-1-5-19-8-13/h1-2,5,8,14-17H,3-4,6-7,9-12H2/t15-,16+,17-/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]-(oxan-4-yl)methanone?
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 97459605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).