(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H22N2O5 — CID 133138281

IUPAC(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@]2(C(=O)O)CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1=O
InChIInChI=1S/C19H22N2O5/c1-2-6-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-3-4-15-12(8-13)5-7-26-15/h3-4,8,14H,2,5-7,9-11H2,1H3,(H,24,25)/t14-,19+/m1/s1
InChIKeyDDRNTIJYCPLOTC-KUHUBIRLSA-N
MW358.39 g/mol
LogP1.02
Rot. Bonds4

About (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133138281) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133138281
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@]2(C(=O)O)CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1=O
InChIInChI=1S/C19H22N2O5/c1-2-6-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-3-4-15-12(8-13)5-7-26-15/h3-4,8,14H,2,5-7,9-11H2,1H3,(H,24,25)/t14-,19+/m1/s1
InChIKeyDDRNTIJYCPLOTC-KUHUBIRLSA-N
XLogP1.02
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 169417167
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 80504960
[4-(aminomethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 55218662
3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 142768959
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
CID 94041930

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133138281) is (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCN1C[C@]2(C(=O)O)CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DDRNTIJYCPLOTC-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-2-6-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-3-4-15-12(8-13)5-7-26-15/h3-4,8,14H,2,5-7,9-11H2,1H3,(H,24,25)/t14-,19+/m1/s1.
What are the key properties of (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133138281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).