1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone

C18H24N2O2 — CID 97458931

IUPAC1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C18H24N2O2/c1-3-9-19-10-7-17-16(19)8-11-20(17)18(21)13-14-5-4-6-15(12-14)22-2/h3-6,12,16-17H,1,7-11,13H2,2H3/t16-,17+/m0/s1
InChIKeyWRLCKYMZNSJEBH-DLBZAZTESA-N
MW300.40 g/mol
LogP2.10
Rot. Bonds5

About 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone

1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 97458931) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID97458931
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C18H24N2O2/c1-3-9-19-10-7-17-16(19)8-11-20(17)18(21)13-14-5-4-6-15(12-14)22-2/h3-6,12,16-17H,1,7-11,13H2,2H3/t16-,17+/m0/s1
InChIKeyWRLCKYMZNSJEBH-DLBZAZTESA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

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CID 97460542
1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
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1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
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CID 61009136
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone (CID 97458931) is 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone is C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(OC)c1.
What is the InChIKey of 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is WRLCKYMZNSJEBH-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-9-19-10-7-17-16(19)8-11-20(17)18(21)13-14-5-4-6-15(12-14)22-2/h3-6,12,16-17H,1,7-11,13H2,2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 300.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 97458931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).