carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one

C13H15NO3 — CID 157327473

IUPACcarbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2CC(=O)N[C@H]2C)cc1.O=C=O
InChIInChI=1S/C12H15NO.CO2/c1-8-3-5-10(6-4-8)11-7-12(14)13-9(11)2;2-1-3/h3-6,9,11H,7H2,1-2H3,(H,13,14);/t9-,11-;/m0./s1
InChIKeyBEXAIGKBLCKNNF-ROLPUNSJSA-N
MW233.27 g/mol
LogP1.40
Rot. Bonds1

About carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one

carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 157327473) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Namecarbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one
PubChem CID157327473
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namecarbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2CC(=O)N[C@H]2C)cc1.O=C=O
InChIInChI=1S/C12H15NO.CO2/c1-8-3-5-10(6-4-8)11-7-12(14)13-9(11)2;2-1-3/h3-6,9,11H,7H2,1-2H3,(H,13,14);/t9-,11-;/m0./s1
InChIKeyBEXAIGKBLCKNNF-ROLPUNSJSA-N
XLogP1.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-(4-phenylphenyl)pyrrolidin-2-one
CID 66106755
4-(4-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 13427349
4-(3-fluoro-4-methylphenyl)-5-methylpyrrolidin-2-one
CID 66109341
4-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 81156956
4-(3,5-difluorophenyl)-5-methylpyrrolidin-2-one
CID 106534465
3-cyclopentyl-4-(4-methylphenyl)piperidine-2,6-dione
CID 115927013
(5S,6R)-6-methyl-5-phenylpiperidin-2-one
CID 134491126
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
5-methyl-4-(2-methylfuran-3-yl)pyrrolidin-2-one
CID 130647925
4-(furan-2-yl)-5-methylpyrrolidin-2-one
CID 66108911
4-[3-(methoxymethyl)phenyl]-5-methylpyrrolidin-2-one
CID 66106095
4-(2-ethylphenyl)-5-methylpyrrolidin-2-one
CID 66108905

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one (CID 157327473) is carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc([C@H]2CC(=O)N[C@H]2C)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is BEXAIGKBLCKNNF-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H15NO.CO2/c1-8-3-5-10(6-4-8)11-7-12(14)13-9(11)2;2-1-3/h3-6,9,11H,7H2,1-2H3,(H,13,14);/t9-,11-;/m0./s1.
What are the key properties of carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4R,5S)-5-methyl-4-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 157327473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).