(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione

C17H17FN2O2 — CID 71176801

IUPAC(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione
SMILESCC[C@@]1(c2ccc(C3C=CN=CC3F)cc2)CC(=O)NC1=O
InChIInChI=1S/C17H17FN2O2/c1-2-17(9-15(21)20-16(17)22)12-5-3-11(4-6-12)13-7-8-19-10-14(13)18/h3-8,10,13-14H,2,9H2,1H3,(H,20,21,22)/t13?,14?,17-/m0/s1
InChIKeyODXVHAQOZWEBJS-KVULBXGLSA-N
MW300.33 g/mol
LogP2.40
Rot. Bonds3

About (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione

(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 71176801) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID71176801
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione
SMILESCC[C@@]1(c2ccc(C3C=CN=CC3F)cc2)CC(=O)NC1=O
InChIInChI=1S/C17H17FN2O2/c1-2-17(9-15(21)20-16(17)22)12-5-3-11(4-6-12)13-7-8-19-10-14(13)18/h3-8,10,13-14H,2,9H2,1H3,(H,20,21,22)/t13?,14?,17-/m0/s1
InChIKeyODXVHAQOZWEBJS-KVULBXGLSA-N
XLogP2.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.40
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-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione (CID 71176801) is (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione is CC[C@@]1(c2ccc(C3C=CN=CC3F)cc2)CC(=O)NC1=O.
What is the InChIKey of (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is ODXVHAQOZWEBJS-KVULBXGLSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-2-17(9-15(21)20-16(17)22)12-5-3-11(4-6-12)13-7-8-19-10-14(13)18/h3-8,10,13-14H,2,9H2,1H3,(H,20,21,22)/t13?,14?,17-/m0/s1.
What are the key properties of (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 300.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3-[4-(3-fluoro-3,4-dihydropyridin-4-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 71176801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).