[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium

C20H28N3O3+ — CID 11906208

IUPAC[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/p+1/t12-,13+,17+,18+/m0/s1
InChIKeyAZTKASKUVGNYGP-QIZIZJAASA-O
MW358.46 g/mol
LogP1.66
Rot. Bonds4

About [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium

[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium (PubChem CID 11906208) has the molecular formula C20H28N3O3+ and a molecular weight of 358.46 g/mol. Its IUPAC name is [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium.

Molecular Properties

Compound Name[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
PubChem CID11906208
Molecular FormulaC20H28N3O3+
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/p+1/t12-,13+,17+,18+/m0/s1
InChIKeyAZTKASKUVGNYGP-QIZIZJAASA-O
XLogP1.66
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 100911156
N-[4-[3-[(2-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 4198260
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(1S,2R)-2-methylcyclohexyl]azanium
CID 7471061
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11946760
N-[4-[3-[acetyl(cyclopropyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743710
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
N-[4-[(3R)-3-(4-methyl-1,4-diazepan-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 822092
N-[4-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 7216034
N-[4-[3-[benzenesulfonyl(cyclopentyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743588
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
N-[4-[3-[cyclopentyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23970773

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium?
The IUPAC name of [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium (CID 11906208) is [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium.
What is the SMILES notation for [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium?
The canonical SMILES for [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium is CC(=O)Nc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium?
The InChIKey is AZTKASKUVGNYGP-QIZIZJAASA-O. The full InChI is InChI=1S/C20H27N3O3/c1-12-5-4-6-17(13(12)2)22-18-11-19(25)23(20(18)26)16-9-7-15(8-10-16)21-14(3)24/h7-10,12-13,17-18,22H,4-6,11H2,1-3H3,(H,21,24)/p+1/t12-,13+,17+,18+/m0/s1.
What are the key properties of [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium?
[(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium has a molecular weight of 358.46 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-[(1R,2R,3S)-2,3-dimethylcyclohexyl]azanium is sourced from PubChem (CID 11906208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).