(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H24N2O3 — CID 124795863

IUPAC(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cc(C)c(C)o1
InChIInChI=1S/C16H24N2O3/c1-11-8-13(21-12(11)2)10-17-5-4-14-15(17)9-16(19)18(14)6-7-20-3/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyQYXZGXAEZBXBES-CABCVRRESA-N
MW292.38 g/mol
LogP1.72
Rot. Bonds5

About (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124795863) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124795863
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cc(C)c(C)o1
InChIInChI=1S/C16H24N2O3/c1-11-8-13(21-12(11)2)10-17-5-4-14-15(17)9-16(19)18(14)6-7-20-3/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyQYXZGXAEZBXBES-CABCVRRESA-N
XLogP1.72
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124796891
4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131697588
1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690460
(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124914004
4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470831
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
(3aS,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778727
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778729
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
(3aS,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377134
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458832
(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 133141033

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124795863) is (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cc(C)c(C)o1.
What is the InChIKey of (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is QYXZGXAEZBXBES-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-8-13(21-12(11)2)10-17-5-4-14-15(17)9-16(19)18(14)6-7-20-3/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 292.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124795863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).