(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C20H28N2O3 — CID 11895663

IUPAC(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H28N2O3/c1-4-25-16-10-8-15(9-11-16)22-19(23)12-18(20(22)24)21-17-7-5-6-13(2)14(17)3/h8-11,13-14,17-18,21H,4-7,12H2,1-3H3/t13-,14-,17+,18-/m0/s1
InChIKeyUYNYFZVAQXLIGE-ZZCKCESHSA-N
MW344.46 g/mol
LogP3.13
Rot. Bonds5

About (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 11895663) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID11895663
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H28N2O3/c1-4-25-16-10-8-15(9-11-16)22-19(23)12-18(20(22)24)21-17-7-5-6-13(2)14(17)3/h8-11,13-14,17-18,21H,4-7,12H2,1-3H3/t13-,14-,17+,18-/m0/s1
InChIKeyUYNYFZVAQXLIGE-ZZCKCESHSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]pyrrolidine-2,5-dione
CID 7448639
(3R)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 11902520
(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1230280
(3S)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 124775786
N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 100911156
(3R)-1-(4-ethoxyphenyl)-3-[[(3S)-2-oxopiperidin-3-yl]amino]pyrrolidine-2,5-dione
CID 755852
3-[(2-methylcyclopentyl)amino]-1-phenylpyrrolidine-2,5-dione
CID 63277861
(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 7340732
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
3-(butan-2-ylamino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 71669987
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
(3R)-1-(4-ethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methylamino]pyrrolidine-2,5-dione
CID 843067

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 11895663) is (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1.
What is the InChIKey of (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is UYNYFZVAQXLIGE-ZZCKCESHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-25-16-10-8-15(9-11-16)22-19(23)12-18(20(22)24)21-17-7-5-6-13(2)14(17)3/h8-11,13-14,17-18,21H,4-7,12H2,1-3H3/t13-,14-,17+,18-/m0/s1.
What are the key properties of (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 344.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 11895663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).