(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H24N2O2 — CID 131650842

IUPAC(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOC2)o1
InChIInChI=1S/C16H24N2O2/c1-12-2-3-14(20-12)10-17-7-4-16-15(17)5-8-18(16)13-6-9-19-11-13/h2-3,13,15-16H,4-11H2,1H3/t13?,15-,16+/m0/s1
InChIKeyLKROGKHWLIOURS-PXWJKWRZSA-N
MW276.38 g/mol
LogP2.03
Rot. Bonds3

About (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 131650842) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID131650842
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOC2)o1
InChIInChI=1S/C16H24N2O2/c1-12-2-3-14(20-12)10-17-7-4-16-15(17)5-8-18(16)13-6-9-19-11-13/h2-3,13,15-16H,4-11H2,1H3/t13?,15-,16+/m0/s1
InChIKeyLKROGKHWLIOURS-PXWJKWRZSA-N
XLogP2.03
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777209
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521497
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131660413
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124815874
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521499
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124814237
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825
2-[(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97378606
2-[(3aR,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 125196451
[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823418
(3aR,6aS)-N-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 97459261
(3aR,5R,7aR)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97404039

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 131650842) is (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOC2)o1.
What is the InChIKey of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is LKROGKHWLIOURS-PXWJKWRZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-2-3-14(20-12)10-17-7-4-16-15(17)5-8-18(16)13-6-9-19-11-13/h2-3,13,15-16H,4-11H2,1H3/t13?,15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 276.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 131650842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).