(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C14H16N2O2 — CID 99905419

IUPAC(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-11-8-15-9-12(11)14(18)16(13)7-6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12+
InChIKeyJPBJNUNNCWQJFS-TXEJJXNPSA-N
MW244.29 g/mol
LogP0.43
Rot. Bonds3

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

(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 99905419) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID99905419
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-11-8-15-9-12(11)14(18)16(13)7-6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12+
InChIKeyJPBJNUNNCWQJFS-TXEJJXNPSA-N
XLogP0.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 99905419) is (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CNC[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is JPBJNUNNCWQJFS-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13-11-8-15-9-12(11)14(18)16(13)7-6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12+.
What are the key properties of (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 244.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 99905419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).