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

C17H20ClN3O2 — CID 120659268

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)on2)cc1.Cl
InChIInChI=1S/C17H19N3O2.ClH/c1-11-2-4-12(5-3-11)15-6-16(22-19-15)17(21)20-9-13-7-18-8-14(13)10-20;/h2-6,13-14,18H,7-10H2,1H3;1H/t13-,14+;
InChIKeyUZGPKAYNFKHGHB-KAECKJJSSA-N
MW333.82 g/mol
LogP2.36
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride (PubChem CID 120659268) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
PubChem CID120659268
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)on2)cc1.Cl
InChIInChI=1S/C17H19N3O2.ClH/c1-11-2-4-12(5-3-11)15-6-16(22-19-15)17(21)20-9-13-7-18-8-14(13)10-20;/h2-6,13-14,18H,7-10H2,1H3;1H/t13-,14+;
InChIKeyUZGPKAYNFKHGHB-KAECKJJSSA-N
XLogP2.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.36
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]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

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[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
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1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 68604049
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 68602065
(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 166212020
3-(4-methylphenyl)-N-piperidin-3-yl-1,2-oxazole-5-carboxamide
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[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
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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]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride (CID 120659268) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride is Cc1ccc(-c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)on2)cc1.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride?
The InChIKey is UZGPKAYNFKHGHB-KAECKJJSSA-N. The full InChI is InChI=1S/C17H19N3O2.ClH/c1-11-2-4-12(5-3-11)15-6-16(22-19-15)17(21)20-9-13-7-18-8-14(13)10-20;/h2-6,13-14,18H,7-10H2,1H3;1H/t13-,14+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 2.36, 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]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 120659268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).