[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone

C16H17N3O2 — CID 120659449

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1coc(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17N3O2/c20-16(19-8-12-6-17-7-13(12)9-19)14-10-21-15(18-14)11-4-2-1-3-5-11/h1-5,10,12-13,17H,6-9H2/t12-,13+
InChIKeyBVPMOZBCWDOLCZ-BETUJISGSA-N
MW283.33 g/mol
LogP1.63
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone (PubChem CID 120659449) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
PubChem CID120659449
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1coc(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17N3O2/c20-16(19-8-12-6-17-7-13(12)9-19)14-10-21-15(18-14)11-4-2-1-3-5-11/h1-5,10,12-13,17H,6-9H2/t12-,13+
InChIKeyBVPMOZBCWDOLCZ-BETUJISGSA-N
XLogP1.63
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone with MolForge

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Related Compounds

(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949165
(2-phenyl-1,3-oxazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996015
1-(2-phenyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 119137409
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 119625411
[3-(methylamino)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119493804
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 74230503
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 119542389
ethyl 4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
CID 46896218
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119520922
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
[2-(4-aminophenyl)-1,3-oxazol-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4599542
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone (CID 120659449) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone is O=C(c1coc(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone?
The InChIKey is BVPMOZBCWDOLCZ-BETUJISGSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(19-8-12-6-17-7-13(12)9-19)14-10-21-15(18-14)11-4-2-1-3-5-11/h1-5,10,12-13,17H,6-9H2/t12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone has a molecular weight of 283.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 120659449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).