KRU

1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone

Created:	2022-06-07
Last modified:	2022-09-21

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1 entries where KRU is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	43
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	12

2D diagram of KRU

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Chemical Component Summary
Name	1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone
Systematic Name (OpenEye OEToolkits)	1,3-dihydroisoindol-2-yl-[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]methanone
Formula	C₁₉ H₂₁ N₂ O
Molecular Weight	293.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4C3
Canonical SMILES	CACTVS	3.385	O=C([C@H]1C[C@H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C(=O)N3Cc4ccccc4C3
InChI	InChI	1.06	InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1
InChIKey	InChI	1.06	CNNYTLGFUDHERQ-QZTJIDSGSA-O

Related Resource References

Resource Name	Reference
PubChem	164890226

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