(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C14H18N2O — CID 155875079

IUPAC(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCc1ccccc1CN1C(=O)C[C@@H]2NCC[C@@H]21
InChIInChI=1S/C14H18N2O/c1-10-4-2-3-5-11(10)9-16-13-6-7-15-12(13)8-14(16)17/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyBZPPQOWYXNGDMY-STQMWFEESA-N
MW230.31 g/mol
LogP1.46
Rot. Bonds2

About (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 155875079) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID155875079
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCc1ccccc1CN1C(=O)C[C@@H]2NCC[C@@H]21
InChIInChI=1S/C14H18N2O/c1-10-4-2-3-5-11(10)9-16-13-6-7-15-12(13)8-14(16)17/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyBZPPQOWYXNGDMY-STQMWFEESA-N
XLogP1.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 154922342
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131682692
1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007163
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
6-tert-butyl-3-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64874333
1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812158
3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 115007131
(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 154922223
7-methyl-1-[(2-methylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64882430
1-[(2-methylphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 64879688
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
2-[(2-methylphenyl)methyl]pyrrolidin-3-one
CID 83829267

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 155875079) is (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is Cc1ccccc1CN1C(=O)C[C@@H]2NCC[C@@H]21.
What is the InChIKey of (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BZPPQOWYXNGDMY-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-4-2-3-5-11(10)9-16-13-6-7-15-12(13)8-14(16)17/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 230.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 155875079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).