6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde

C15H18N2O2 — CID 88908781

IUPAC6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde
SMILESO=CN1CCC2CN(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C15H18N2O2/c18-11-17-9-7-13-10-16(15(19)14(13)17)8-6-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2
InChIKeyIIEOPYZKHISQQD-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds4

About 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde

6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde (PubChem CID 88908781) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde.

Molecular Properties

Compound Name6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde
PubChem CID88908781
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde
SMILESO=CN1CCC2CN(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C15H18N2O2/c18-11-17-9-7-13-10-16(15(19)14(13)17)8-6-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2
InChIKeyIIEOPYZKHISQQD-UHFFFAOYSA-N
XLogP0.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-(2-phenylethyl)pyrrolidin-2-one
CID 11096743
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
CID 25295339
(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529617
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
3-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 122209783
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 84681805
(2S)-1-(2-phenylethyl)pyrrolidine-2-carbaldehyde
CID 89344949

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde?
The IUPAC name of 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde (CID 88908781) is 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde.
What is the SMILES notation for 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde?
The canonical SMILES for 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde is O=CN1CCC2CN(CCc3ccccc3)C(=O)C21.
What is the InChIKey of 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde?
The InChIKey is IIEOPYZKHISQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-11-17-9-7-13-10-16(15(19)14(13)17)8-6-12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2.
What are the key properties of 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde?
6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde has a molecular weight of 258.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbaldehyde is sourced from PubChem (CID 88908781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).