(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C13H16BrNO — CID 24813930

IUPAC(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H](CBr)CC1=O
InChIInChI=1S/C13H16BrNO/c1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16/h2-6,10-11H,7-9H2,1H3/t10-,11+/m0/s1
InChIKeyXOKMEDMOXZTHRD-WDEREUQCSA-N
MW282.18 g/mol
LogP2.99
Rot. Bonds3

About (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 24813930) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID24813930
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H](CBr)CC1=O
InChIInChI=1S/C13H16BrNO/c1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16/h2-6,10-11H,7-9H2,1H3/t10-,11+/m0/s1
InChIKeyXOKMEDMOXZTHRD-WDEREUQCSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 24813930) is (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](c1ccccc1)N1C[C@@H](CBr)CC1=O.
What is the InChIKey of (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is XOKMEDMOXZTHRD-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16/h2-6,10-11H,7-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 282.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 24813930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).