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

C18H29N3O3 — CID 91905926

IUPAC(3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)CCN1C[C@@H]2C(=O)N(CCCN3CCCC3=O)C(=O)[C@@H]2C1
InChIInChI=1S/C18H29N3O3/c1-13(2)6-10-19-11-14-15(12-19)18(24)21(17(14)23)9-4-8-20-7-3-5-16(20)22/h13-15H,3-12H2,1-2H3/t14-,15+
InChIKeyNPWKXVGWYKKDIM-GASCZTMLSA-N
MW335.45 g/mol
LogP0.96
Rot. Bonds7

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

(3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905926) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905926
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)CCN1C[C@@H]2C(=O)N(CCCN3CCCC3=O)C(=O)[C@@H]2C1
InChIInChI=1S/C18H29N3O3/c1-13(2)6-10-19-11-14-15(12-19)18(24)21(17(14)23)9-4-8-20-7-3-5-16(20)22/h13-15H,3-12H2,1-2H3/t14-,15+
InChIKeyNPWKXVGWYKKDIM-GASCZTMLSA-N
XLogP0.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.96
H-Bond Donors ≤ 50
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-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905926) is (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CC(C)CCN1C[C@@H]2C(=O)N(CCCN3CCCC3=O)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is NPWKXVGWYKKDIM-GASCZTMLSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)6-10-19-11-14-15(12-19)18(24)21(17(14)23)9-4-8-20-7-3-5-16(20)22/h13-15H,3-12H2,1-2H3/t14-,15+.
What are the key properties of (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 335.45 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-methylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).