(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one

C11H13BrN2O — CID 125457630

IUPAC(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one
SMILESC[C@H]1CC(=O)N[C@H]1c1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN2O/c1-6-4-10(15)14-11(6)8-5-7(12)2-3-9(8)13/h2-3,5-6,11H,4,13H2,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKeyRIEPPUOOBYXWQV-UPONEAKYSA-N
MW269.14 g/mol
LogP2.23
Rot. Bonds1

About (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one

(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one (PubChem CID 125457630) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one
PubChem CID125457630
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one
SMILESC[C@H]1CC(=O)N[C@H]1c1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN2O/c1-6-4-10(15)14-11(6)8-5-7(12)2-3-9(8)13/h2-3,5-6,11H,4,13H2,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKeyRIEPPUOOBYXWQV-UPONEAKYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one (CID 125457630) is (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one is C[C@H]1CC(=O)N[C@H]1c1cc(Br)ccc1N.
What is the InChIKey of (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one?
The InChIKey is RIEPPUOOBYXWQV-UPONEAKYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-6-4-10(15)14-11(6)8-5-7(12)2-3-9(8)13/h2-3,5-6,11H,4,13H2,1H3,(H,14,15)/t6-,11+/m0/s1.
What are the key properties of (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one?
(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 125457630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).