(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione

C16H25NO3 — CID 134510381

IUPAC(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
SMILESCC(C)C(=O)C1CCC(CN2C(=O)C[C@H](C)C2=O)CC1
InChIInChI=1S/C16H25NO3/c1-10(2)15(19)13-6-4-12(5-7-13)9-17-14(18)8-11(3)16(17)20/h10-13H,4-9H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyWIUPWYLNBVGXGD-HIFPTAJRSA-N
MW279.38 g/mol
LogP2.41
Rot. Bonds4

About (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione

(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione (PubChem CID 134510381) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
PubChem CID134510381
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
SMILESCC(C)C(=O)C1CCC(CN2C(=O)C[C@H](C)C2=O)CC1
InChIInChI=1S/C16H25NO3/c1-10(2)15(19)13-6-4-12(5-7-13)9-17-14(18)8-11(3)16(17)20/h10-13H,4-9H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyWIUPWYLNBVGXGD-HIFPTAJRSA-N
XLogP2.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 58069219
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 145076971
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-[1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 176791340
1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
CID 159894172
1-[(3-hydroxycyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 106131586
3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
CID 176680041
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
ethane;methane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-(4-methylpiperidin-1-yl)-6-oxohexyl]cyclohexane-1-carboxamide;molecular hydrogen
CID 145076822
ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
CID 176680040
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
CID 154687931

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione (CID 134510381) is (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione is CC(C)C(=O)C1CCC(CN2C(=O)C[C@H](C)C2=O)CC1.
What is the InChIKey of (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is WIUPWYLNBVGXGD-HIFPTAJRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)15(19)13-6-4-12(5-7-13)9-17-14(18)8-11(3)16(17)20/h10-13H,4-9H2,1-3H3/t11-,12?,13?/m0/s1.
What are the key properties of (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 279.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134510381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).