[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone

C18H26N2O3 — CID 125210881

IUPAC[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC[C@H]2[C@@H]1CCN2CC1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-13-15(6-11-23-13)18(21)20-8-3-16-17(20)2-7-19(16)12-14-4-9-22-10-5-14/h6,11,14,16-17H,2-5,7-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyHNZWBVGRHVZQCU-IRXDYDNUSA-N
MW318.42 g/mol
LogP2.30
Rot. Bonds3

About [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone

[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 125210881) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
PubChem CID125210881
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC[C@H]2[C@@H]1CCN2CC1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-13-15(6-11-23-13)18(21)20-8-3-16-17(20)2-7-19(16)12-14-4-9-22-10-5-14/h6,11,14,16-17H,2-5,7-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyHNZWBVGRHVZQCU-IRXDYDNUSA-N
XLogP2.30
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone (CID 125210881) is [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CC[C@H]2[C@@H]1CCN2CC1CCOCC1.
What is the InChIKey of [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is HNZWBVGRHVZQCU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-15(6-11-23-13)18(21)20-8-3-16-17(20)2-7-19(16)12-14-4-9-22-10-5-14/h6,11,14,16-17H,2-5,7-10,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
[(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 318.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 125210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).