(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C12H20N2O2 — CID 129499318

IUPAC(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(CC)[C@@H]1NC[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C12H20N2O2/c1-4-7(5-2)10-9-8(6-13-10)11(15)14(3)12(9)16/h7-10,13H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyZDKQSTLBVGZTMQ-UTLUCORTSA-N
MW224.30 g/mol
LogP0.63
Rot. Bonds3

About (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 129499318) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID129499318
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(CC)[C@@H]1NC[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C12H20N2O2/c1-4-7(5-2)10-9-8(6-13-10)11(15)14(3)12(9)16/h7-10,13H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyZDKQSTLBVGZTMQ-UTLUCORTSA-N
XLogP0.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

5-methyl-3-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 121205238
(3S,3aR,6aS)-5-methyl-3-(2-methylpropyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129498677
(3S,3aS,6aS)-5-methyl-3-(2-methylpropyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129498680
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497775
3,4,6-trimethyl-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
CID 72770415
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CID 10753025
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
5-propyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 75146557
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CID 148604993
3-methyl-4-pentan-3-ylpyrrolidin-2-one
CID 130855793

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 129499318) is (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is CCC(CC)[C@@H]1NC[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is ZDKQSTLBVGZTMQ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-7(5-2)10-9-8(6-13-10)11(15)14(3)12(9)16/h7-10,13H,4-6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 224.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-methyl-3-pentan-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 129499318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).