(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C13H16N2O3 — CID 124798570

IUPAC(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCc1ccc(C(=O)N2CC[C@@H]3NC(=O)CC[C@H]32)o1
InChIInChI=1S/C13H16N2O3/c1-8-2-4-11(18-8)13(17)15-7-6-9-10(15)3-5-12(16)14-9/h2,4,9-10H,3,5-7H2,1H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyLYRGGDNBBCZUCU-VHSXEESVSA-N
MW248.28 g/mol
LogP1.08
Rot. Bonds1

About (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 124798570) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID124798570
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCc1ccc(C(=O)N2CC[C@@H]3NC(=O)CC[C@H]32)o1
InChIInChI=1S/C13H16N2O3/c1-8-2-4-11(18-8)13(17)15-7-6-9-10(15)3-5-12(16)14-9/h2,4,9-10H,3,5-7H2,1H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyLYRGGDNBBCZUCU-VHSXEESVSA-N
XLogP1.08
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124799216
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl-(5-methylfuran-2-yl)methanone
CID 68602478
(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262
[(4aR,7S,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133137733
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 155870511
3-methyl-4-(5-methylfuran-2-carbonyl)piperazine-2,6-dione
CID 66063481
3-methyl-4-(5-methylfuran-2-carbonyl)piperazin-2-one
CID 63373501
(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 125252027
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone
CID 97459020
(5-methylfuran-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704923
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 124798570) is (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)CC[C@H]32)o1.
What is the InChIKey of (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is LYRGGDNBBCZUCU-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-2-4-11(18-8)13(17)15-7-6-9-10(15)3-5-12(16)14-9/h2,4,9-10H,3,5-7H2,1H3,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 248.28 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124798570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).