(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one

C13H16ClFN2O2 — CID 95359023

IUPAC(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-19-5-4-17-12(18)7-11(16)13(17)8-2-3-9(14)10(15)6-8/h2-3,6,11,13H,4-5,7,16H2,1H3/t11-,13+/m1/s1
InChIKeyISKMHGUSBVWUMJ-YPMHNXCESA-N
MW286.73 g/mol
LogP1.73
Rot. Bonds4

About (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one

(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 95359023) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID95359023
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-19-5-4-17-12(18)7-11(16)13(17)8-2-3-9(14)10(15)6-8/h2-3,6,11,13H,4-5,7,16H2,1H3/t11-,13+/m1/s1
InChIKeyISKMHGUSBVWUMJ-YPMHNXCESA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one (CID 95359023) is (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is ISKMHGUSBVWUMJ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-19-5-4-17-12(18)7-11(16)13(17)8-2-3-9(14)10(15)6-8/h2-3,6,11,13H,4-5,7,16H2,1H3/t11-,13+/m1/s1.
What are the key properties of (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 286.73 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 95359023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).