(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione

C17H20N2O3 — CID 23246690

IUPAC(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione
SMILESCCN1C(=O)[C@H]2C(=O)N(C(C)C)[C@H](c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C17H20N2O3/c1-4-18-15(20)12-13(16(18)21)17(22)19(10(2)3)14(12)11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeySDICSAVCPSQWQE-MELADBBJSA-N
MW300.36 g/mol
LogP1.60
Rot. Bonds3

About (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione

(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione (PubChem CID 23246690) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione.

Molecular Properties

Compound Name(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione
PubChem CID23246690
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione
SMILESCCN1C(=O)[C@H]2C(=O)N(C(C)C)[C@H](c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C17H20N2O3/c1-4-18-15(20)12-13(16(18)21)17(22)19(10(2)3)14(12)11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeySDICSAVCPSQWQE-MELADBBJSA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione?
The IUPAC name of (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione (CID 23246690) is (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione.
What is the SMILES notation for (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione?
The canonical SMILES for (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione is CCN1C(=O)[C@H]2C(=O)N(C(C)C)[C@H](c3ccccc3)[C@H]2C1=O.
What is the InChIKey of (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione?
The InChIKey is SDICSAVCPSQWQE-MELADBBJSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-18-15(20)12-13(16(18)21)17(22)19(10(2)3)14(12)11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione?
(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione has a molecular weight of 300.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione is sourced from PubChem (CID 23246690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).