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

C11H12ClFN2O — CID 95328761

IUPAC(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN2O/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6/h2-4,9,11H,5,14H2,1H3/t9-,11+/m0/s1
InChIKeyDWDALBJLKHZRND-GXSJLCMTSA-N
MW242.68 g/mol
LogP1.71
Rot. Bonds1

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

(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one (PubChem CID 95328761) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
PubChem CID95328761
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN2O/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6/h2-4,9,11H,5,14H2,1H3/t9-,11+/m0/s1
InChIKeyDWDALBJLKHZRND-GXSJLCMTSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one (CID 95328761) is (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](N)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one?
The InChIKey is DWDALBJLKHZRND-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12ClFN2O/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6/h2-4,9,11H,5,14H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one?
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one has a molecular weight of 242.68 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 95328761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).