(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

C16H22BrNO2 — CID 67490858

IUPAC(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCOC[C@]1(CCBr)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H22BrNO2/c1-13(14-6-4-3-5-7-14)18-11-16(8-9-17,12-20-2)10-15(18)19/h3-7,13H,8-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyZCSVRDINKPCOHF-CZUORRHYSA-N
MW340.26 g/mol
LogP3.40
Rot. Bonds6

About (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 67490858) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
PubChem CID67490858
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCOC[C@]1(CCBr)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H22BrNO2/c1-13(14-6-4-3-5-7-14)18-11-16(8-9-17,12-20-2)10-15(18)19/h3-7,13H,8-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyZCSVRDINKPCOHF-CZUORRHYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]-4-prop-2-enylpyrrolidin-2-one
CID 67490961
(4R)-4-(2-hydroxyethyl)-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-2-one
CID 67490855
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 90166249
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546
2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one
CID 117023656
tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 162179336
(3S)-N-benzyl-3-(fluoromethyl)-N-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 54176069
(4E)-4-hydroxyimino-3,3-dimethyl-1-(1-phenylethyl)pyrrolidin-2-one
CID 19354256
3-ethyl-4-methyl-4-(methylperoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 89166679
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (CID 67490858) is (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is COC[C@]1(CCBr)CC(=O)N([C@H](C)c2ccccc2)C1.
What is the InChIKey of (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is ZCSVRDINKPCOHF-CZUORRHYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-13(14-6-4-3-5-7-14)18-11-16(8-9-17,12-20-2)10-15(18)19/h3-7,13H,8-12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 67490858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).