(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C17H22N2O3 — CID 46201582

IUPAC(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H22N2O3/c1-2-13(11-20)19-16(21)14-9-18(10-15(14)17(19)22)8-12-6-4-3-5-7-12/h3-7,13-15,20H,2,8-11H2,1H3/t13?,14-,15+
InChIKeyXAUSBLFCZSZWGX-GOOCMWNKSA-N
MW302.37 g/mol
LogP0.87
Rot. Bonds5

About (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201582) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201582
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H22N2O3/c1-2-13(11-20)19-16(21)14-9-18(10-15(14)17(19)22)8-12-6-4-3-5-7-12/h3-7,13-15,20H,2,8-11H2,1H3/t13?,14-,15+
InChIKeyXAUSBLFCZSZWGX-GOOCMWNKSA-N
XLogP0.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201582) is (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is XAUSBLFCZSZWGX-GOOCMWNKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-13(11-20)19-16(21)14-9-18(10-15(14)17(19)22)8-12-6-4-3-5-7-12/h3-7,13-15,20H,2,8-11H2,1H3/t13?,14-,15+.
What are the key properties of (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 302.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).