(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one

C14H18BrNO2 — CID 101428131

IUPAC(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one
SMILESC[C@@H]([C@H](O)c1ccccc1)N1C(=O)CC[C@@H]1CBr
InChIInChI=1S/C14H18BrNO2/c1-10(14(18)11-5-3-2-4-6-11)16-12(9-15)7-8-13(16)17/h2-6,10,12,14,18H,7-9H2,1H3/t10-,12+,14-/m0/s1
InChIKeyJZRBVHOQCJXPSK-SUHUHFCYSA-N
MW312.21 g/mol
LogP2.49
Rot. Bonds4

About (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one

(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one (PubChem CID 101428131) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one
PubChem CID101428131
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one
SMILESC[C@@H]([C@H](O)c1ccccc1)N1C(=O)CC[C@@H]1CBr
InChIInChI=1S/C14H18BrNO2/c1-10(14(18)11-5-3-2-4-6-11)16-12(9-15)7-8-13(16)17/h2-6,10,12,14,18H,7-9H2,1H3/t10-,12+,14-/m0/s1
InChIKeyJZRBVHOQCJXPSK-SUHUHFCYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
N-(2-Hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
CID 27869
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1S,2R)-
CID 9942483
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1R,2S)-
CID 10856631
2-[2-(Hydroxymethyl)-1-pyrrolidinyl]-2-oxo-1-phenylethanol
CID 10900597
7-[(R)-2-((E)-3-Hydroxy-3-phenyl-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289969
N,N-Diethyl-2-hydroxy-2-phenylacetamide
CID 121583
2-Fluoro-N-((1S,2S)-2-hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
CID 11790868
N-Acetyl-(+)-Pseudoephedrine
CID 11344789
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, erythro-
CID 11830572
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylformamide
CID 12218560
N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761779

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one (CID 101428131) is (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one is C[C@@H]([C@H](O)c1ccccc1)N1C(=O)CC[C@@H]1CBr.
What is the InChIKey of (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one?
The InChIKey is JZRBVHOQCJXPSK-SUHUHFCYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(14(18)11-5-3-2-4-6-11)16-12(9-15)7-8-13(16)17/h2-6,10,12,14,18H,7-9H2,1H3/t10-,12+,14-/m0/s1.
What are the key properties of (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one?
(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one has a molecular weight of 312.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 101428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).