(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione

C14H17NO3 — CID 140944867

IUPAC(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-9(10-4-6-11(18-3)7-5-10)14(2)8-12(16)15-13(14)17/h4-7,9H,8H2,1-3H3,(H,15,16,17)/t9-,14+/m1/s1
InChIKeyROWSROHFESZWEO-OTYXRUKQSA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds3

About (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione

(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 140944867) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID140944867
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-9(10-4-6-11(18-3)7-5-10)14(2)8-12(16)15-13(14)17/h4-7,9H,8H2,1-3H3,(H,15,16,17)/t9-,14+/m1/s1
InChIKeyROWSROHFESZWEO-OTYXRUKQSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione (CID 140944867) is (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione is COc1ccc([C@@H](C)[C@]2(C)CC(=O)NC2=O)cc1.
What is the InChIKey of (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is ROWSROHFESZWEO-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(10-4-6-11(18-3)7-5-10)14(2)8-12(16)15-13(14)17/h4-7,9H,8H2,1-3H3,(H,15,16,17)/t9-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione?
(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 247.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 140944867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).